Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66345/Gau-24965.inp -scrdir=/home/scan-user-1/run/66345/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24966. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2963720.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------- (NMe4)+ MO ecm10 ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.36303 -0.80275 1.2256 H 0.44191 -1.50683 1.43737 H -0.4954 -0.12227 2.06697 H -1.29029 -1.34219 1.03163 C -1.10579 0.98146 -0.30428 C 0.18426 -0.93035 -1.17423 H -0.83427 1.55518 -1.19064 H -2.02828 0.42916 -0.48453 H -1.23047 1.64863 0.54887 H -0.74758 -1.46908 -1.34704 H 0.44425 -0.34121 -2.05389 H 0.98545 -1.63317 -0.94497 C 1.28445 0.75152 0.2529 H 1.53774 1.32781 -0.63721 H 1.14119 1.41965 1.10233 H 2.07584 0.03415 0.47097 N 0.00008 0.00012 0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363029 -0.802754 1.225604 2 1 0 0.441910 -1.506827 1.437366 3 1 0 -0.495398 -0.122270 2.066970 4 1 0 -1.290293 -1.342186 1.031635 5 6 0 -1.105793 0.981464 -0.304282 6 6 0 0.184264 -0.930346 -1.174233 7 1 0 -0.834275 1.555185 -1.190640 8 1 0 -2.028281 0.429162 -0.484525 9 1 0 -1.230466 1.648630 0.548875 10 1 0 -0.747582 -1.469076 -1.347041 11 1 0 0.444250 -0.341211 -2.053886 12 1 0 0.985454 -1.633175 -0.944975 13 6 0 1.284453 0.751519 0.252900 14 1 0 1.537743 1.327810 -0.637211 15 1 0 1.141186 1.419650 1.102334 16 1 0 2.075842 0.034151 0.470972 17 7 0 0.000077 0.000123 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090178 0.000000 3 H 1.090173 1.786602 0.000000 4 H 1.090151 1.786688 1.786609 0.000000 5 C 2.464890 3.408858 2.685824 2.686645 0.000000 6 C 2.464757 2.686850 3.408860 2.685103 2.464970 7 H 3.408839 4.232137 3.679771 3.679839 1.090187 8 H 2.686117 3.680158 3.027199 2.445616 1.090188 9 H 2.686949 3.680105 2.445614 3.030118 1.090198 10 H 2.685213 3.028075 3.678717 2.443099 2.687156 11 H 3.408779 3.680694 4.232296 3.678455 2.685743 12 H 2.686898 2.446825 3.680702 3.028314 3.408832 13 C 2.464978 2.685696 2.687420 3.408716 2.465076 14 H 3.409152 3.679658 3.680895 4.232223 2.686834 15 H 2.686436 3.027458 2.446722 3.680330 2.686910 16 H 2.686629 2.445049 3.030339 3.679608 3.408991 17 N 1.509469 2.128863 2.129021 2.128629 1.509497 6 7 8 9 10 6 C 0.000000 7 H 2.686179 0.000000 8 H 2.686878 1.786666 0.000000 9 H 3.409059 1.786509 1.786484 0.000000 10 H 1.090151 3.029543 2.446923 3.680729 0.000000 11 H 1.090167 2.444613 3.028164 3.679471 1.786666 12 H 1.090153 3.679321 3.680740 4.232273 1.786617 13 C 2.464913 2.686763 3.409093 2.686490 3.408815 14 H 2.686925 2.446314 3.680680 3.028648 3.680916 15 H 3.408950 3.029611 3.680313 2.446116 4.232212 16 H 2.686079 3.680119 4.232356 3.680256 3.679210 17 N 1.509498 2.128861 2.129108 2.129095 2.128881 11 12 13 14 15 11 H 0.000000 12 H 1.786549 0.000000 13 C 2.687240 2.685343 0.000000 14 H 2.447105 3.027734 1.090213 0.000000 15 H 3.680770 3.679058 1.090166 1.786535 0.000000 16 H 3.029504 2.444141 1.090169 1.786385 1.786563 17 N 2.128933 2.128769 1.509358 2.129141 2.128912 16 17 16 H 0.000000 17 N 2.128790 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363030 -0.802754 1.225604 2 1 0 0.441908 -1.506827 1.437366 3 1 0 -0.495398 -0.122269 2.066970 4 1 0 -1.290295 -1.342184 1.031635 5 6 0 -1.105791 0.981466 -0.304282 6 6 0 0.184263 -0.930347 -1.174233 7 1 0 -0.834273 1.555186 -1.190640 8 1 0 -2.028280 0.429165 -0.484525 9 1 0 -1.230464 1.648632 0.548875 10 1 0 -0.747584 -1.469075 -1.347041 11 1 0 0.444250 -0.341211 -2.053886 12 1 0 0.985452 -1.633176 -0.944975 13 6 0 1.284454 0.751517 0.252900 14 1 0 1.537744 1.327808 -0.637211 15 1 0 1.141188 1.419649 1.102334 16 1 0 2.075842 0.034149 0.470972 17 7 0 0.000077 0.000123 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176955 4.6173690 4.6169283 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0877425554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273836 A.U. after 12 cycles Convg = 0.4501D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19643 -0.92557 -0.92555 -0.92553 -0.80745 Alpha occ. eigenvalues -- -0.69897 -0.69895 -0.69892 -0.62248 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58034 -0.57938 -0.57932 Alpha occ. eigenvalues -- -0.57930 Alpha virt. eigenvalues -- -0.13303 -0.06863 -0.06665 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02630 -0.01163 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00427 -0.00424 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29163 0.29165 0.29167 0.29678 Alpha virt. eigenvalues -- 0.29681 0.37130 0.44839 0.44841 0.44845 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54828 0.62475 0.62478 Alpha virt. eigenvalues -- 0.62483 0.67847 0.67851 0.67856 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73114 0.73118 0.73120 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77913 0.77915 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03591 1.27484 1.27492 1.27510 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30288 1.58819 1.61875 1.61876 Alpha virt. eigenvalues -- 1.61884 1.63903 1.63908 1.69266 1.69278 Alpha virt. eigenvalues -- 1.69287 1.82217 1.82224 1.82230 1.83658 Alpha virt. eigenvalues -- 1.86846 1.86855 1.86859 1.90599 1.91308 Alpha virt. eigenvalues -- 1.91315 1.91325 1.92357 1.92360 2.10495 Alpha virt. eigenvalues -- 2.10499 2.10501 2.21817 2.21823 2.21827 Alpha virt. eigenvalues -- 2.40719 2.40726 2.44136 2.44139 2.44143 Alpha virt. eigenvalues -- 2.47229 2.47822 2.47836 2.47848 2.66400 Alpha virt. eigenvalues -- 2.66406 2.66410 2.71260 2.71267 2.75265 Alpha virt. eigenvalues -- 2.75268 2.75280 2.95982 3.03752 3.03760 Alpha virt. eigenvalues -- 3.03769 3.20519 3.20521 3.20524 3.23320 Alpha virt. eigenvalues -- 3.23325 3.23330 3.32444 3.32447 3.96319 Alpha virt. eigenvalues -- 4.31128 4.33169 4.33175 4.33176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41434 -10.41433 1 1 C 1S 0.00000 -0.13395 -0.54594 -0.65969 0.48460 2 2S -0.00003 -0.00686 -0.02777 -0.03324 0.02377 3 2PX 0.00006 0.00007 -0.00008 -0.00023 0.00005 4 2PY 0.00014 -0.00017 -0.00021 -0.00036 0.00018 5 2PZ -0.00022 0.00007 0.00048 0.00042 -0.00031 6 3S -0.00017 0.00264 0.01004 0.01087 -0.00544 7 3PX -0.00002 -0.00098 -0.00019 0.00114 0.00045 8 3PY -0.00004 0.00124 -0.00004 0.00098 0.00026 9 3PZ 0.00005 0.00005 -0.00162 -0.00025 -0.00004 10 4XX 0.00003 0.00115 0.00472 0.00588 -0.00444 11 4YY 0.00009 0.00123 0.00476 0.00588 -0.00446 12 4ZZ 0.00018 0.00113 0.00491 0.00585 -0.00447 13 4XY 0.00004 -0.00005 -0.00003 0.00009 0.00003 14 4XZ -0.00006 0.00006 -0.00003 -0.00006 -0.00002 15 4YZ -0.00013 -0.00009 -0.00004 -0.00007 -0.00001 16 2 H 1S -0.00002 0.00013 -0.00004 -0.00003 -0.00017 17 2S -0.00004 0.00040 -0.00144 -0.00194 0.00092 18 3PX 0.00000 -0.00003 -0.00008 -0.00014 0.00003 19 3PY -0.00004 0.00000 0.00009 0.00000 -0.00006 20 3PZ 0.00004 -0.00003 0.00007 -0.00001 0.00001 21 3 H 1S -0.00002 -0.00013 0.00005 -0.00005 -0.00016 22 2S -0.00004 -0.00095 -0.00099 -0.00201 0.00096 23 3PX -0.00001 0.00006 0.00004 -0.00006 -0.00004 24 3PY -0.00001 -0.00005 -0.00011 -0.00011 0.00003 25 3PZ 0.00005 0.00002 -0.00004 -0.00006 0.00005 26 4 H 1S -0.00002 -0.00006 -0.00013 0.00014 -0.00010 27 2S -0.00004 -0.00056 -0.00194 -0.00107 0.00128 28 3PX -0.00003 0.00007 0.00007 0.00010 -0.00005 29 3PY -0.00003 -0.00007 0.00004 0.00004 -0.00003 30 3PZ 0.00004 -0.00001 0.00010 0.00005 -0.00001 31 5 C 1S 0.00000 0.86492 0.30246 -0.17613 0.33973 32 2S -0.00003 0.04371 0.01518 -0.00876 0.01644 33 2PX 0.00020 0.00057 0.00018 -0.00021 0.00015 34 2PY -0.00018 -0.00053 -0.00014 -0.00001 -0.00017 35 2PZ 0.00005 0.00012 0.00020 0.00000 0.00003 36 3S -0.00017 -0.01478 -0.00476 0.00244 -0.00291 37 3PX -0.00005 -0.00101 -0.00018 0.00111 0.00060 38 3PY 0.00004 0.00123 -0.00011 0.00103 -0.00010 39 3PZ -0.00001 0.00008 -0.00153 -0.00028 0.00026 40 4XX 0.00015 -0.00768 -0.00272 0.00171 -0.00314 41 4YY 0.00012 -0.00770 -0.00268 0.00152 -0.00319 42 4ZZ 0.00002 -0.00761 -0.00271 0.00155 -0.00319 43 4XY -0.00014 0.00011 -0.00001 0.00002 -0.00001 44 4XZ 0.00004 -0.00001 -0.00007 0.00002 0.00002 45 4YZ -0.00004 0.00000 0.00011 0.00004 -0.00001 46 6 C 1S 0.00000 -0.46345 0.75089 -0.24512 0.38383 47 2S -0.00003 -0.02354 0.03789 -0.01225 0.01867 48 2PX -0.00003 0.00014 -0.00005 -0.00009 -0.00007 49 2PY 0.00017 -0.00033 0.00035 -0.00021 0.00017 50 2PZ 0.00021 -0.00028 0.00058 -0.00012 0.00020 51 3S -0.00017 0.00839 -0.01258 0.00364 -0.00368 52 3PX 0.00001 -0.00100 -0.00021 0.00115 0.00034 53 3PY -0.00004 0.00125 -0.00009 0.00096 0.00029 54 3PZ -0.00005 0.00014 -0.00154 -0.00031 0.00043 55 4XX 0.00002 0.00406 -0.00660 0.00221 -0.00358 56 4YY 0.00011 0.00413 -0.00663 0.00226 -0.00357 57 4ZZ 0.00017 0.00404 -0.00677 0.00214 -0.00355 58 4XY -0.00002 -0.00009 -0.00003 0.00006 0.00003 59 4XZ -0.00003 -0.00004 0.00002 0.00007 0.00002 60 4YZ 0.00014 0.00007 -0.00006 0.00007 0.00002 61 7 H 1S -0.00002 0.00002 -0.00013 -0.00009 -0.00016 62 2S -0.00004 0.00232 0.00019 -0.00101 0.00064 63 3PX -0.00003 0.00009 0.00005 -0.00006 -0.00002 64 3PY 0.00004 0.00002 0.00008 -0.00005 0.00002 65 3PZ -0.00002 -0.00014 -0.00001 -0.00002 -0.00004 66 8 H 1S -0.00002 0.00003 -0.00006 0.00018 -0.00011 67 2S -0.00004 0.00238 0.00056 0.00035 0.00086 68 3PX -0.00005 -0.00008 -0.00006 0.00003 -0.00004 69 3PY 0.00002 -0.00015 -0.00003 0.00000 0.00000 70 3PZ -0.00001 -0.00004 0.00009 0.00004 -0.00002 71 9 H 1S -0.00002 -0.00005 0.00013 -0.00001 -0.00018 72 2S -0.00004 0.00199 0.00151 -0.00059 0.00054 73 3PX -0.00004 0.00003 0.00001 -0.00007 -0.00004 74 3PY 0.00004 0.00006 -0.00001 -0.00007 0.00003 75 3PZ 0.00000 0.00016 0.00007 0.00001 0.00002 76 10 H 1S -0.00002 -0.00008 -0.00002 0.00017 -0.00011 77 2S -0.00004 -0.00152 0.00188 0.00015 0.00098 78 3PX -0.00001 0.00012 -0.00012 0.00005 -0.00004 79 3PY -0.00004 -0.00004 -0.00008 0.00000 -0.00002 80 3PZ -0.00004 0.00001 0.00007 0.00004 -0.00003 81 11 H 1S -0.00002 -0.00010 -0.00009 -0.00009 -0.00015 82 2S -0.00004 -0.00159 0.00151 -0.00121 0.00077 83 3PX 0.00001 0.00005 0.00006 -0.00007 -0.00001 84 3PY -0.00002 -0.00010 0.00011 -0.00004 0.00001 85 3PZ -0.00005 0.00005 -0.00007 0.00000 -0.00006 86 12 H 1S -0.00002 0.00010 0.00008 0.00000 -0.00018 87 2S -0.00004 -0.00057 0.00237 -0.00072 0.00062 88 3PX 0.00002 -0.00007 0.00008 -0.00010 0.00002 89 3PY -0.00004 0.00004 -0.00006 -0.00005 -0.00005 90 3PZ -0.00003 -0.00004 0.00011 0.00002 -0.00001 91 13 C 1S 0.00000 -0.07316 -0.18109 0.67813 0.69858 92 2S -0.00003 -0.00378 -0.00930 0.03449 0.03461 93 2PX -0.00023 0.00014 0.00013 -0.00054 -0.00048 94 2PY -0.00013 -0.00009 0.00008 -0.00035 -0.00027 95 2PZ -0.00005 0.00000 0.00017 -0.00006 -0.00011 96 3S -0.00017 0.00158 0.00367 -0.01246 -0.00917 97 3PX 0.00006 -0.00102 -0.00027 0.00125 0.00014 98 3PY 0.00003 0.00119 -0.00013 0.00106 -0.00004 99 3PZ 0.00001 0.00008 -0.00155 -0.00025 0.00015 100 4XX 0.00020 0.00074 0.00158 -0.00601 -0.00637 101 4YY 0.00008 0.00056 0.00156 -0.00596 -0.00634 102 4ZZ 0.00002 0.00058 0.00157 -0.00590 -0.00634 103 4XY 0.00013 -0.00006 0.00000 -0.00011 -0.00001 104 4XZ 0.00004 0.00002 0.00009 0.00000 -0.00002 105 4YZ 0.00002 -0.00004 0.00010 0.00001 -0.00001 106 14 H 1S -0.00002 -0.00006 -0.00017 -0.00001 -0.00012 107 2S -0.00004 -0.00044 -0.00123 0.00150 0.00169 108 3PX 0.00004 0.00007 0.00002 -0.00002 0.00001 109 3PY 0.00003 -0.00008 0.00003 0.00004 0.00005 110 3PZ -0.00001 -0.00001 0.00006 -0.00014 -0.00009 111 15 H 1S -0.00002 -0.00013 0.00009 0.00007 -0.00014 112 2S -0.00004 -0.00077 0.00008 0.00193 0.00159 113 3PX 0.00004 0.00005 0.00003 -0.00008 -0.00002 114 3PY 0.00003 -0.00005 -0.00007 0.00002 0.00007 115 3PZ 0.00002 0.00004 0.00001 0.00013 0.00007 116 16 H 1S -0.00002 0.00014 0.00000 0.00008 -0.00015 117 2S -0.00004 0.00058 -0.00037 0.00200 0.00155 118 3PX 0.00005 -0.00002 -0.00003 0.00003 0.00007 119 3PY 0.00001 0.00000 0.00005 -0.00014 -0.00007 120 3PZ 0.00001 -0.00003 0.00009 0.00005 0.00001 121 17 N 1S 0.99272 -0.00001 -0.00001 0.00001 -0.00006 122 2S 0.03465 0.00005 0.00008 -0.00010 0.00048 123 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 125 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 126 3S 0.00362 0.00011 0.00018 -0.00022 0.00105 127 3PX 0.00000 -0.00043 -0.00009 0.00050 0.00016 128 3PY 0.00000 0.00053 -0.00004 0.00043 0.00004 129 3PZ 0.00000 0.00004 -0.00067 -0.00012 0.00009 130 4XX -0.00835 -0.00017 0.00000 -0.00017 -0.00027 131 4YY -0.00835 -0.00005 -0.00009 0.00007 -0.00022 132 4ZZ -0.00835 0.00016 -0.00004 0.00025 -0.00021 133 4XY 0.00000 0.00022 0.00018 -0.00016 -0.00009 134 4XZ 0.00000 -0.00010 -0.00003 -0.00012 -0.00001 135 4YZ 0.00000 0.00015 -0.00028 -0.00013 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -1.19643 -0.92557 -0.92555 -0.92553 -0.80745 1 1 C 1S -0.05892 0.07594 0.08173 0.12612 0.07371 2 2S 0.11089 -0.14903 -0.16038 -0.24750 -0.14712 3 2PX 0.01777 0.03146 -0.02795 -0.01048 0.02991 4 2PY 0.03929 0.00173 0.01993 -0.03532 0.06612 5 2PZ -0.05998 0.02718 0.02277 0.00153 -0.10092 6 3S 0.03492 -0.12766 -0.13741 -0.21201 -0.17538 7 3PX -0.00101 0.00456 -0.00423 -0.00169 0.00404 8 3PY -0.00226 0.00008 0.00275 -0.00555 0.00891 9 3PZ 0.00344 0.00433 0.00370 0.00071 -0.01359 10 4XX -0.00578 0.00567 0.00316 0.00693 -0.00121 11 4YY -0.00142 0.00457 0.00672 0.00341 0.00342 12 4ZZ 0.00588 -0.00001 0.00112 0.00664 0.01116 13 4XY 0.00286 0.00155 -0.00095 -0.00155 0.00304 14 4XZ -0.00437 -0.00219 0.00316 0.00116 -0.00464 15 4YZ -0.00967 0.00157 -0.00013 0.00331 -0.01027 16 2 H 1S 0.02342 -0.03927 -0.06638 -0.07763 -0.07936 17 2S 0.00346 -0.00650 -0.01881 -0.01690 -0.03231 18 3PX -0.00215 0.00378 0.00417 0.00559 0.00466 19 3PY 0.00252 -0.00237 -0.00361 -0.00559 -0.00320 20 3PZ -0.00131 0.00115 0.00163 0.00116 0.00019 21 3 H 1S 0.02342 -0.04306 -0.04066 -0.09203 -0.07937 22 2S 0.00348 -0.00838 -0.00623 -0.02394 -0.03232 23 3PX 0.00059 0.00029 -0.00108 -0.00126 -0.00043 24 3PY -0.00154 0.00291 0.00326 0.00502 0.00433 25 3PZ -0.00316 0.00374 0.00345 0.00672 0.00361 26 4 H 1S 0.02343 -0.06392 -0.05035 -0.07320 -0.07937 27 2S 0.00348 -0.01857 -0.01096 -0.01472 -0.03232 28 3PX 0.00292 -0.00450 -0.00487 -0.00639 -0.00476 29 3PY 0.00204 -0.00294 -0.00186 -0.00421 -0.00230 30 3PZ -0.00012 -0.00060 -0.00061 -0.00168 -0.00202 31 5 C 1S -0.05891 0.06208 -0.15612 -0.01114 0.07372 32 2S 0.11087 -0.12183 0.30637 0.02185 -0.14715 33 2PX 0.05411 0.01945 0.03106 0.00647 0.09111 34 2PY -0.04802 0.03728 -0.00563 -0.00897 -0.08084 35 2PZ 0.01489 -0.00550 0.00739 -0.04258 0.02505 36 3S 0.03493 -0.10436 0.26245 0.01875 -0.17542 37 3PX -0.00310 0.00267 0.00513 0.00099 0.01229 38 3PY 0.00275 0.00571 -0.00131 -0.00138 -0.01090 39 3PZ -0.00086 -0.00087 0.00124 -0.00631 0.00337 40 4XX 0.00350 0.00600 -0.00441 0.00039 0.00864 41 4YY 0.00129 -0.00127 -0.00809 0.00047 0.00630 42 4ZZ -0.00611 0.00362 -0.00852 -0.00237 -0.00156 43 4XY -0.01066 0.00154 -0.00303 -0.00110 -0.01132 44 4XZ 0.00331 -0.00020 0.00132 -0.00344 0.00351 45 4YZ -0.00294 0.00117 -0.00074 0.00250 -0.00312 46 6 C 1S -0.05892 0.02760 0.08181 -0.14457 0.07370 47 2S 0.11089 -0.05416 -0.16055 0.28370 -0.14711 48 2PX -0.00901 0.04098 -0.01490 -0.00488 -0.01517 49 2PY 0.04553 0.01202 0.01687 0.03344 0.07664 50 2PZ 0.05746 -0.00944 -0.03449 0.00594 0.09668 51 3S 0.03492 -0.04639 -0.13752 0.24302 -0.17537 52 3PX 0.00051 0.00610 -0.00218 -0.00081 -0.00204 53 3PY -0.00261 0.00171 0.00228 0.00538 0.01033 54 3PZ -0.00330 -0.00151 -0.00542 0.00140 0.01302 55 4XX -0.00662 0.00036 0.00488 -0.00829 -0.00210 56 4YY 0.00046 0.00308 0.00663 -0.00412 0.00542 57 4ZZ 0.00483 0.00027 -0.00050 -0.00705 0.01005 58 4XY -0.00168 0.00239 -0.00096 -0.00072 -0.00179 59 4XZ -0.00213 0.00368 -0.00097 -0.00065 -0.00226 60 4YZ 0.01074 0.00016 -0.00112 0.00343 0.01140 61 7 H 1S 0.02342 -0.02942 0.10342 0.02039 -0.07937 62 2S 0.00347 -0.00400 0.02449 0.00811 -0.03232 63 3PX -0.00017 0.00142 -0.00222 -0.00029 0.00235 64 3PY -0.00224 0.00228 -0.00519 -0.00124 0.00235 65 3PZ 0.00277 -0.00253 0.00841 0.00055 -0.00458 66 8 H 1S 0.02341 -0.05550 0.09378 0.00993 -0.07940 67 2S 0.00347 -0.01678 0.01978 0.00298 -0.03232 68 3PX 0.00333 -0.00400 0.00825 0.00095 -0.00415 69 3PY 0.00106 -0.00192 0.00502 0.00029 -0.00378 70 3PZ 0.00070 -0.00100 0.00161 -0.00085 -0.00074 71 9 H 1S 0.02341 -0.03462 0.10343 -0.00886 -0.07939 72 2S 0.00348 -0.00656 0.02450 -0.00620 -0.03232 73 3PX 0.00099 0.00025 0.00152 -0.00004 0.00019 74 3PY -0.00251 0.00285 -0.00607 0.00033 0.00286 75 3PZ -0.00233 0.00266 -0.00797 -0.00046 0.00488 76 10 H 1S 0.02342 -0.03462 -0.05041 0.09077 -0.07937 77 2S 0.00347 -0.01232 -0.01099 0.02023 -0.03232 78 3PX 0.00263 -0.00184 -0.00469 0.00769 -0.00521 79 3PY 0.00211 -0.00135 -0.00191 0.00494 -0.00220 80 3PZ 0.00117 -0.00075 -0.00138 0.00117 -0.00002 81 11 H 1S 0.02342 -0.00854 -0.04071 0.10123 -0.07935 82 2S 0.00347 0.00042 -0.00624 0.02535 -0.03231 83 3PX -0.00087 0.00117 0.00060 -0.00244 0.00127 84 3PY -0.00120 0.00089 0.00288 -0.00490 0.00393 85 3PZ 0.00324 -0.00086 -0.00389 0.00785 -0.00386 86 12 H 1S 0.02343 -0.00998 -0.06644 0.08641 -0.07936 87 2S 0.00348 -0.00026 -0.01881 0.01811 -0.03231 88 3PX -0.00245 0.00173 0.00439 -0.00641 0.00421 89 3PY 0.00259 -0.00031 -0.00366 0.00603 -0.00309 90 3PZ -0.00001 0.00012 0.00070 -0.00211 0.00217 91 13 C 1S -0.05893 -0.16559 -0.00742 0.02957 0.07374 92 2S 0.11090 0.32494 0.01456 -0.05804 -0.14719 93 2PX -0.06287 -0.02257 -0.02209 0.01396 -0.10587 94 2PY -0.03679 -0.01682 0.03743 0.00069 -0.06190 95 2PZ -0.01238 -0.01220 -0.00701 -0.04139 -0.02084 96 3S 0.03494 0.27832 0.01246 -0.04970 -0.17547 97 3PX 0.00361 -0.00398 -0.00330 0.00219 -0.01428 98 3PY 0.00211 -0.00288 0.00553 0.00016 -0.00834 99 3PZ 0.00071 -0.00195 -0.00103 -0.00612 -0.00281 100 4XX 0.00714 -0.00545 0.00305 -0.00068 0.01250 101 4YY -0.00210 -0.00776 -0.00417 0.00157 0.00270 102 4ZZ -0.00636 -0.00909 0.00011 0.00309 -0.00182 103 4XY 0.00949 0.00307 -0.00208 -0.00078 0.01007 104 4XZ 0.00319 0.00167 0.00094 0.00371 0.00339 105 4YZ 0.00187 0.00096 -0.00023 0.00188 0.00198 106 14 H 1S 0.02341 0.10850 0.01333 -0.00429 -0.07941 107 2S 0.00347 0.02539 0.00529 0.00284 -0.03232 108 3PX -0.00147 -0.00255 -0.00083 0.00029 0.00037 109 3PY -0.00211 -0.00581 0.00021 0.00022 0.00254 110 3PZ 0.00247 0.00861 0.00085 -0.00147 -0.00504 111 15 H 1S 0.02342 0.10329 0.01333 -0.03354 -0.07940 112 2S 0.00347 0.02286 0.00528 -0.01146 -0.03232 113 3PX -0.00031 0.00134 -0.00038 -0.00010 -0.00179 114 3PY -0.00238 -0.00641 0.00010 0.00197 0.00304 115 3PZ -0.00263 -0.00822 -0.00114 0.00152 0.00442 116 16 H 1S 0.02343 0.10703 -0.01238 -0.01911 -0.07942 117 2S 0.00347 0.02467 -0.00731 -0.00441 -0.03234 118 3PX -0.00305 -0.00776 0.00037 0.00162 0.00330 119 3PY 0.00168 0.00690 0.00025 -0.00129 -0.00449 120 3PZ -0.00078 -0.00232 0.00007 -0.00061 0.00099 121 17 N 1S -0.18456 -0.00002 -0.00002 0.00001 -0.10171 122 2S 0.37966 0.00003 0.00005 -0.00002 0.23467 123 2PX 0.00001 0.21303 -0.10411 0.01551 0.00000 124 2PY -0.00002 0.10528 0.21069 -0.03123 0.00002 125 2PZ 0.00001 0.00007 -0.03487 -0.23501 -0.00001 126 3S 0.43074 0.00006 0.00007 -0.00001 0.36806 127 3PX 0.00000 0.10574 -0.05168 0.00769 -0.00001 128 3PY -0.00003 0.05225 0.10457 -0.01549 0.00000 129 3PZ -0.00002 0.00005 -0.01731 -0.11664 -0.00001 130 4XX -0.00500 0.00747 0.00760 -0.00188 -0.00606 131 4YY -0.00501 -0.00157 0.00124 0.00152 -0.00606 132 4ZZ -0.00501 -0.00590 -0.00884 0.00036 -0.00606 133 4XY 0.00000 0.00971 -0.00796 -0.00473 0.00000 134 4XZ 0.00000 0.00336 0.00505 0.00088 0.00000 135 4YZ 0.00000 0.00438 -0.00251 0.01264 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.69897 -0.69895 -0.69892 -0.62248 -0.62246 1 1 C 1S -0.00410 -0.03170 0.04120 0.00000 0.00001 2 2S 0.00813 0.06280 -0.08160 0.00002 -0.00001 3 2PX 0.16098 -0.07632 0.02985 -0.17088 0.15302 4 2PY 0.00394 0.04011 0.19186 0.15505 0.12645 5 2PZ 0.07336 0.18239 -0.09775 0.05101 0.12798 6 3S 0.01425 0.11043 -0.14352 -0.00006 -0.00002 7 3PX 0.06118 -0.02432 0.00556 -0.08961 0.08016 8 3PY 0.00273 0.02483 0.05964 0.08124 0.06632 9 3PZ 0.02572 0.05390 -0.01756 0.02674 0.06713 10 4XX 0.00201 -0.00245 -0.00691 -0.00374 -0.00436 11 4YY 0.00203 0.00556 0.00662 0.00094 0.00258 12 4ZZ -0.00475 -0.00859 0.00742 0.00282 0.00178 13 4XY -0.00270 -0.00070 0.00405 0.00493 -0.00496 14 4XZ -0.00730 0.00462 -0.00457 -0.00013 -0.00287 15 4YZ 0.00137 0.00854 -0.00967 0.00406 0.00201 16 2 H 1S 0.07423 0.00185 -0.10084 -0.12826 0.03332 17 2S 0.04624 -0.00856 -0.05191 -0.07789 0.02030 18 3PX -0.00046 -0.00220 0.00533 0.00262 0.00143 19 3PY 0.00322 0.00081 -0.00178 -0.00243 0.00387 20 3PZ -0.00060 0.00315 0.00015 0.00284 0.00200 21 3 H 1S 0.02494 0.12204 -0.01333 0.09304 0.09430 22 2S 0.01472 0.06834 0.00413 0.05656 0.05723 23 3PX 0.00252 0.00005 0.00043 -0.00254 0.00375 24 3PY -0.00071 -0.00364 0.00464 -0.00055 -0.00116 25 3PZ -0.00030 -0.00397 -0.00064 -0.00376 -0.00233 26 4 H 1S -0.07878 0.03406 -0.09113 0.03526 -0.12777 27 2S -0.05169 0.01210 -0.04565 0.02137 -0.07765 28 3PX -0.00146 0.00127 -0.00490 -0.00139 -0.00401 29 3PY -0.00266 0.00174 -0.00043 0.00417 -0.00173 30 3PZ 0.00145 0.00348 -0.00239 0.00132 0.00131 31 5 C 1S -0.03524 0.03820 0.00391 0.00001 0.00000 32 2S 0.06981 -0.07568 -0.00774 -0.00003 -0.00001 33 2PX -0.03690 0.20727 -0.02621 -0.14379 -0.07185 34 2PY 0.20363 -0.02351 -0.00281 -0.11678 -0.13650 35 2PZ -0.00972 0.03870 0.17492 0.14653 -0.17888 36 3S 0.12279 -0.13307 -0.01362 -0.00002 0.00005 37 3PX 0.00096 0.06196 -0.01152 -0.07537 -0.03766 38 3PY 0.06350 0.00543 0.00041 -0.06119 -0.07159 39 3PZ 0.00047 0.01015 0.06545 0.07683 -0.09378 40 4XX -0.00385 0.00801 -0.00272 0.00214 0.00373 41 4YY -0.00976 -0.00180 0.00055 0.00152 0.00065 42 4ZZ 0.00752 0.00040 0.00285 -0.00365 -0.00439 43 4XY 0.00772 -0.01224 -0.00092 0.00172 0.00373 44 4XZ -0.00311 0.00231 0.00837 0.00370 -0.00012 45 4YZ 0.00295 -0.00276 0.00116 0.00509 -0.00444 46 6 C 1S -0.00855 -0.02713 -0.04370 0.00000 -0.00001 47 2S 0.01694 0.05375 0.08656 0.00000 0.00002 48 2PX 0.17711 0.01068 -0.00652 0.19862 -0.12455 49 2PY -0.02069 0.04119 -0.19707 0.11350 0.14735 50 2PZ -0.00613 -0.19061 -0.10202 -0.05871 -0.13633 51 3S 0.02976 0.09451 0.15220 0.00001 -0.00001 52 3PX 0.06611 0.00214 -0.00553 0.10407 -0.06534 53 3PY -0.00477 0.02514 -0.05873 0.05954 0.07722 54 3PZ 0.00152 -0.05965 -0.01887 -0.03083 -0.07147 55 4XX -0.00346 -0.00116 0.00767 -0.00523 -0.00247 56 4YY 0.00077 0.00477 -0.00814 0.00202 0.00048 57 4ZZ 0.00122 -0.00831 -0.00707 0.00321 0.00199 58 4XY -0.00084 0.00310 0.00093 -0.00360 0.00589 59 4XZ 0.00799 -0.00094 0.00241 -0.00064 -0.00354 60 4YZ -0.00373 -0.00852 -0.01111 -0.00385 -0.00140 61 7 H 1S 0.08760 -0.02858 -0.08472 -0.12829 0.03305 62 2S 0.04525 -0.00655 -0.05301 -0.07793 0.02010 63 3PX -0.00179 0.00420 -0.00012 -0.00100 -0.00185 64 3PY -0.00036 0.00065 0.00317 0.00224 -0.00381 65 3PZ 0.00466 -0.00160 -0.00150 -0.00384 -0.00175 66 8 H 1S -0.00783 -0.12481 -0.00624 0.09282 0.09455 67 2S -0.01584 -0.06813 -0.00280 0.05640 0.05741 68 3PX -0.00076 -0.00429 -0.00074 0.00237 0.00386 69 3PY 0.00411 -0.00384 -0.00029 0.00056 0.00024 70 3PZ -0.00026 -0.00091 0.00240 0.00387 -0.00243 71 9 H 1S 0.09591 -0.03702 0.07148 0.03534 -0.12764 72 2S 0.05052 -0.01195 0.04694 0.02146 -0.07754 73 3PX 0.00048 0.00303 0.00097 -0.00247 -0.00256 74 3PY -0.00121 0.00125 -0.00308 -0.00370 0.00252 75 3PZ -0.00496 0.00324 -0.00011 0.00111 0.00280 76 10 H 1S -0.06860 0.02371 0.10205 -0.12839 0.03271 77 2S -0.04653 0.00687 0.05187 -0.07802 0.01980 78 3PX -0.00016 0.00208 0.00577 -0.00307 -0.00065 79 3PY -0.00277 0.00136 0.00075 -0.00203 0.00394 80 3PZ -0.00167 -0.00273 -0.00019 -0.00269 -0.00225 81 11 H 1S 0.02685 0.12004 0.02358 0.09249 0.09484 82 2S 0.01457 0.06848 0.00168 0.05612 0.05766 83 3PX 0.00208 -0.00170 -0.00062 0.00242 -0.00388 84 3PY -0.00112 -0.00270 -0.00491 -0.00083 -0.00024 85 3PZ 0.00141 0.00396 -0.00002 0.00378 0.00240 86 12 H 1S 0.08437 -0.00856 0.09213 0.03587 -0.12755 87 2S 0.05135 -0.01382 0.04555 0.02186 -0.07746 88 3PX -0.00110 -0.00009 -0.00477 0.00217 0.00357 89 3PY 0.00341 0.00028 0.00135 0.00373 -0.00257 90 3PZ -0.00025 -0.00358 -0.00274 -0.00154 -0.00120 91 13 C 1S 0.04787 0.02057 -0.00141 0.00000 -0.00001 92 2S -0.09482 -0.04073 0.00279 -0.00001 0.00003 93 2PX -0.15559 -0.15515 -0.03949 0.11617 0.04368 94 2PY -0.16865 0.09269 0.02305 -0.15172 -0.13721 95 2PZ -0.01698 -0.04995 0.17052 -0.13859 0.18711 96 3S -0.16675 -0.07169 0.00489 0.00000 0.00000 97 3PX -0.03515 -0.04834 -0.01558 0.06088 0.02289 98 3PY -0.04982 0.04082 0.00830 -0.07954 -0.07195 99 3PZ -0.00179 -0.01682 0.06410 -0.07268 0.09810 100 4XX 0.01103 0.00782 0.00302 0.00153 0.00231 101 4YY 0.00420 -0.00779 -0.00037 0.00153 0.00249 102 4ZZ -0.00695 0.00353 -0.00289 -0.00306 -0.00480 103 4XY 0.01165 0.00491 -0.00145 -0.00161 -0.00407 104 4XZ 0.00382 0.00141 -0.00773 0.00264 0.00097 105 4YZ 0.00210 0.00162 0.00283 -0.00608 0.00392 106 14 H 1S -0.10144 0.01144 -0.07256 0.03552 -0.12752 107 2S -0.05021 0.01365 -0.04687 0.02155 -0.07745 108 3PX -0.00052 -0.00289 0.00133 0.00165 0.00301 109 3PY 0.00135 0.00095 0.00291 -0.00418 0.00178 110 3PZ -0.00594 -0.00094 -0.00046 -0.00086 -0.00293 111 15 H 1S -0.09317 0.00308 0.08363 -0.12818 0.03319 112 2S -0.04491 0.00829 0.05308 -0.07784 0.02016 113 3PX -0.00312 -0.00287 -0.00106 0.00147 0.00105 114 3PY 0.00160 0.00130 -0.00304 0.00221 -0.00400 115 3PZ 0.00486 -0.00040 -0.00127 0.00371 0.00198 116 16 H 1S -0.04400 -0.11710 -0.00405 0.09274 0.09452 117 2S -0.01345 -0.06862 -0.00300 0.05635 0.05743 118 3PX -0.00003 0.00381 -0.00035 -0.00222 -0.00372 119 3PY -0.00542 -0.00262 0.00027 0.00081 0.00116 120 3PZ 0.00042 0.00087 0.00246 -0.00391 0.00239 121 17 N 1S 0.00001 0.00001 0.00000 -0.00001 0.00000 122 2S -0.00001 -0.00002 0.00002 0.00002 -0.00001 123 2PX 0.30600 -0.02835 -0.08884 -0.00018 -0.00026 124 2PY 0.03844 0.31602 0.03160 0.00001 -0.00021 125 2PZ 0.08495 -0.04089 0.30573 -0.00012 0.00012 126 3S -0.00002 -0.00005 0.00001 0.00004 0.00003 127 3PX 0.20365 -0.01887 -0.05912 -0.00007 -0.00011 128 3PY 0.02557 0.21032 0.02102 -0.00003 -0.00013 129 3PZ 0.05655 -0.02722 0.20349 -0.00003 0.00004 130 4XX -0.00222 -0.00480 -0.00040 0.01293 0.00180 131 4YY 0.00107 -0.00029 0.00053 -0.01457 -0.01512 132 4ZZ 0.00115 0.00509 -0.00012 0.00165 0.01331 133 4XY -0.00622 0.00192 -0.00102 -0.00373 -0.00164 134 4XZ -0.00054 -0.00289 0.00059 -0.01356 0.01345 135 4YZ -0.00105 0.00044 0.00657 0.00197 -0.00041 16 17 18 19 20 O O O O O Eigenvalues -- -0.58036 -0.58035 -0.58034 -0.57938 -0.57932 1 1 C 1S -0.00012 0.00014 -0.00020 0.00591 0.00536 2 2S 0.00028 -0.00034 0.00048 -0.01401 -0.01270 3 2PX 0.02910 0.28956 -0.00855 -0.19638 0.05675 4 2PY -0.16331 -0.02811 -0.18955 -0.07231 -0.20294 5 2PZ -0.10047 0.07015 -0.13073 0.01099 -0.01044 6 3S 0.00046 -0.00052 0.00073 -0.02200 -0.02001 7 3PX 0.01307 0.13080 -0.00398 -0.08842 0.02823 8 3PY -0.07381 -0.01261 -0.08575 -0.02830 -0.08914 9 3PZ -0.04521 0.03149 -0.05883 -0.00264 -0.01181 10 4XX 0.00710 -0.00224 0.00880 0.00900 0.00909 11 4YY -0.00125 0.00262 -0.00185 -0.00088 0.00442 12 4ZZ -0.00587 -0.00036 -0.00697 -0.00749 -0.01292 13 4XY -0.00056 -0.01578 0.00178 0.01311 -0.00538 14 4XZ 0.00299 -0.00112 0.00367 0.00000 0.00776 15 4YZ -0.00676 -0.00347 -0.00759 0.00630 -0.00628 16 2 H 1S 0.06920 0.15810 0.05840 -0.07581 0.11962 17 2S 0.05193 0.11928 0.04360 -0.06318 0.11136 18 3PX -0.00233 -0.00130 -0.00223 -0.00125 -0.00244 19 3PY -0.00045 0.00515 -0.00079 -0.00398 0.00069 20 3PZ -0.00269 -0.00081 -0.00264 0.00140 -0.00281 21 3 H 1S -0.11773 0.00094 -0.14047 -0.01514 -0.10832 22 2S -0.08875 0.00099 -0.10613 -0.00905 -0.09256 23 3PX 0.00001 0.00464 -0.00144 -0.00375 0.00020 24 3PY 0.00100 -0.00046 0.00133 -0.00081 -0.00127 25 3PZ 0.00348 0.00108 0.00380 0.00066 0.00456 26 4 H 1S 0.04765 -0.15787 0.08039 0.14116 0.03424 27 2S 0.03572 -0.11888 0.06057 0.13131 0.03481 28 3PX 0.00242 -0.00243 0.00365 0.00224 0.00253 29 3PY -0.00104 -0.00480 -0.00111 0.00299 -0.00266 30 3PZ -0.00114 0.00001 -0.00167 -0.00051 -0.00057 31 5 C 1S 0.00009 -0.00008 0.00021 0.00852 -0.01359 32 2S -0.00021 0.00019 -0.00050 -0.02018 0.03222 33 2PX -0.13178 -0.14240 0.05825 -0.21791 0.10103 34 2PY -0.14748 -0.10299 0.13889 -0.04110 -0.22538 35 2PZ -0.00372 0.19229 0.22023 -0.01758 -0.01503 36 3S -0.00034 0.00035 -0.00077 -0.03180 0.05066 37 3PX -0.05939 -0.06440 0.02651 -0.09061 0.03069 38 3PY -0.06668 -0.04643 0.06251 -0.02786 -0.08989 39 3PZ -0.00168 0.08684 0.09948 -0.00536 -0.01136 40 4XX 0.00727 0.00481 -0.00711 0.00967 0.01154 41 4YY 0.00006 0.00104 0.00099 -0.00543 -0.00175 42 4ZZ -0.00733 -0.00586 0.00614 -0.00330 -0.01129 43 4XY 0.00528 0.00156 -0.00672 0.01375 -0.00774 44 4XZ 0.00394 0.00499 -0.00109 0.00231 0.00755 45 4YZ 0.00167 0.01177 0.01031 0.00583 -0.00676 46 6 C 1S -0.00003 -0.00014 0.00016 0.00179 0.01207 47 2S 0.00006 0.00033 -0.00037 -0.00425 -0.02863 48 2PX 0.24223 -0.12092 -0.12377 -0.18982 0.06885 49 2PY 0.13329 0.01142 0.19539 -0.06692 -0.21801 50 2PZ -0.06709 -0.02563 -0.17740 -0.01361 -0.06500 51 3S 0.00009 0.00048 -0.00059 -0.00667 -0.04503 52 3PX 0.10938 -0.05454 -0.05588 -0.08802 0.02938 53 3PY 0.06013 0.00503 0.08839 -0.02908 -0.08874 54 3PZ -0.03032 -0.01174 -0.07993 -0.00407 -0.01492 55 4XX -0.00923 0.00137 -0.00617 0.00566 0.01130 56 4YY 0.00206 -0.00103 -0.00123 -0.00047 0.00341 57 4ZZ 0.00716 -0.00035 0.00741 -0.00500 -0.01339 58 4XY -0.00860 0.00637 0.01189 0.01396 -0.00548 59 4XZ -0.00348 -0.00057 -0.00599 0.00646 0.00507 60 4YZ -0.00800 0.00174 -0.00425 0.00486 -0.00777 61 7 H 1S -0.06912 -0.15848 -0.05885 -0.05306 -0.04627 62 2S -0.05187 -0.11960 -0.04391 -0.04072 -0.05221 63 3PX -0.00152 -0.00046 0.00151 -0.00359 0.00131 64 3PY -0.00061 0.00316 0.00381 0.00067 -0.00227 65 3PZ -0.00326 -0.00357 0.00088 -0.00241 -0.00216 66 8 H 1S 0.12020 0.09071 -0.10054 0.14358 0.03569 67 2S 0.09056 0.06817 -0.07540 0.13514 0.02114 68 3PX 0.00335 0.00195 -0.00376 0.00314 0.00314 69 3PY 0.00061 0.00058 -0.00025 0.00091 -0.00308 70 3PZ 0.00141 0.00370 0.00283 0.00123 -0.00006 71 9 H 1S -0.05034 0.06699 0.16110 -0.01814 -0.10477 72 2S -0.03780 0.05052 0.12132 -0.00926 -0.10468 73 3PX -0.00228 -0.00192 0.00236 -0.00398 -0.00028 74 3PY -0.00044 -0.00408 -0.00307 -0.00040 0.00004 75 3PZ 0.00183 0.00051 -0.00305 0.00048 0.00286 76 10 H 1S -0.16892 0.06557 0.02411 0.14249 0.03183 77 2S -0.12730 0.04921 0.01852 0.12909 0.03823 78 3PX -0.00363 0.00083 -0.00091 0.00170 0.00225 79 3PY -0.00239 0.00231 0.00373 0.00318 -0.00273 80 3PZ -0.00295 -0.00001 -0.00252 0.00233 -0.00008 81 11 H 1S 0.11857 -0.00132 0.14124 -0.05302 -0.04739 82 2S 0.08944 -0.00129 0.10675 -0.04596 -0.03300 83 3PX 0.00254 -0.00149 -0.00394 -0.00292 0.00183 84 3PY -0.00100 0.00016 -0.00056 -0.00030 -0.00279 85 3PZ 0.00421 -0.00037 0.00337 -0.00269 -0.00299 86 12 H 1S 0.05012 -0.06524 -0.16406 -0.07428 0.11810 87 2S 0.03759 -0.04914 -0.12373 -0.06524 0.11546 88 3PX 0.00185 0.00028 0.00444 -0.00097 -0.00283 89 3PY 0.00383 -0.00241 -0.00257 -0.00400 0.00071 90 3PZ -0.00148 0.00035 -0.00148 -0.00023 -0.00050 91 13 C 1S 0.00004 0.00007 -0.00015 -0.01622 -0.00384 92 2S -0.00010 -0.00016 0.00037 0.03847 0.00910 93 2PX -0.13967 -0.02341 0.06563 -0.24753 0.04828 94 2PY 0.18362 0.11867 -0.14196 -0.09150 -0.19708 95 2PZ 0.16809 -0.22738 0.07381 -0.02117 -0.02773 96 3S -0.00015 -0.00023 0.00057 0.06048 0.01438 97 3PX -0.06314 -0.01065 0.02982 -0.09211 0.02756 98 3PY 0.08290 0.05354 -0.06397 -0.02931 -0.08799 99 3PZ 0.07589 -0.10267 0.03336 -0.00540 -0.01177 100 4XX -0.00546 -0.00393 0.00447 0.00761 0.01320 101 4YY -0.00096 -0.00251 0.00190 -0.00228 -0.00332 102 4ZZ 0.00642 0.00645 -0.00638 -0.00711 -0.01030 103 4XY 0.00407 0.00735 -0.00586 0.01521 -0.00642 104 4XZ -0.00361 -0.00321 0.00327 0.00412 0.00541 105 4YZ 0.01295 -0.00956 0.00088 0.00561 -0.00599 106 14 H 1S -0.04669 0.15625 -0.07698 -0.04930 -0.04758 107 2S -0.03500 0.11757 -0.05785 -0.05718 -0.04556 108 3PX -0.00151 -0.00250 0.00237 -0.00274 0.00215 109 3PY 0.00420 -0.00281 -0.00037 0.00020 -0.00216 110 3PZ 0.00068 0.00286 -0.00222 -0.00177 -0.00212 111 15 H 1S 0.16862 -0.06522 -0.02457 -0.01379 -0.10504 112 2S 0.12705 -0.04894 -0.01883 -0.02528 -0.09728 113 3PX -0.00154 -0.00076 0.00084 -0.00368 0.00170 114 3PY -0.00256 0.00427 -0.00117 -0.00087 0.00001 115 3PZ -0.00433 -0.00113 0.00194 0.00014 0.00344 116 16 H 1S -0.12156 -0.09050 0.10026 -0.07468 0.11991 117 2S -0.09162 -0.06801 0.07515 -0.07963 0.10436 118 3PX 0.00261 0.00321 -0.00306 -0.00062 -0.00424 119 3PY -0.00104 -0.00107 0.00107 -0.00283 -0.00076 120 3PZ 0.00419 -0.00243 0.00048 0.00058 -0.00185 121 17 N 1S 0.00000 -0.00001 0.00000 0.00000 0.00001 122 2S -0.00001 0.00003 -0.00001 0.00000 -0.00002 123 2PX 0.00005 -0.00106 0.00307 0.31090 -0.10040 124 2PY -0.00221 0.00041 -0.00100 0.09926 0.30793 125 2PZ 0.00111 -0.00342 0.00510 0.01503 0.04315 126 3S 0.00000 0.00008 -0.00002 -0.00005 -0.00006 127 3PX 0.00002 -0.00056 0.00166 0.16764 -0.05418 128 3PY -0.00121 0.00020 -0.00053 0.05354 0.16607 129 3PZ 0.00059 -0.00186 0.00274 0.00809 0.02328 130 4XX -0.00011 -0.00001 0.00003 0.00969 0.01366 131 4YY 0.00000 0.00004 -0.00008 -0.00276 0.00084 132 4ZZ 0.00011 -0.00003 0.00005 -0.00693 -0.01450 133 4XY 0.00006 -0.00016 0.00032 0.01696 -0.00759 134 4XZ -0.00007 0.00002 -0.00006 0.00391 0.00781 135 4YZ -0.00004 0.00016 -0.00020 0.00685 -0.00811 21 22 23 24 25 O V V V V Eigenvalues -- -0.57930 -0.13303 -0.06863 -0.06665 -0.06663 1 1 C 1S -0.01472 -0.03758 0.07763 -0.03497 -0.00742 2 2S 0.03489 0.06590 -0.10822 0.06600 0.01397 3 2PX 0.01777 -0.04247 -0.03071 -0.12235 0.10221 4 2PY 0.06285 -0.09376 -0.06602 0.15427 0.16064 5 2PZ -0.24390 0.14290 0.10180 -0.11240 0.09787 6 3S 0.05492 0.52366 -1.09835 0.33856 0.07202 7 3PX 0.00246 -0.11638 -0.08516 -0.33761 0.26719 8 3PY 0.01643 -0.25702 -0.18342 0.37676 0.41824 9 3PZ -0.09349 0.39184 0.28283 -0.24978 0.26895 10 4XX -0.00286 -0.01104 -0.00125 -0.00219 0.00729 11 4YY -0.00100 -0.00637 0.00389 0.00141 0.00405 12 4ZZ 0.00224 0.00143 0.01238 -0.00817 -0.01323 13 4XY 0.00791 0.00306 0.00333 -0.01022 0.00797 14 4XZ -0.00454 -0.00468 -0.00509 0.00858 0.00070 15 4YZ -0.01574 -0.01033 -0.01136 -0.00118 -0.00483 16 2 H 1S -0.04066 -0.01286 0.00780 0.05645 0.00101 17 2S -0.04816 -0.35534 0.35247 0.62382 -0.00678 18 3PX 0.00120 -0.00712 -0.00079 0.00372 0.00254 19 3PY -0.00069 -0.00067 -0.00318 0.00044 0.00401 20 3PZ -0.00308 0.00626 0.00437 -0.00397 0.00221 21 3 H 1S -0.09668 -0.01283 0.00740 -0.01670 -0.05258 22 2S -0.09870 -0.35521 0.34716 -0.29912 -0.68198 23 3PX -0.00072 -0.00144 -0.00134 -0.00257 0.00293 24 3PY 0.00260 -0.00907 -0.00241 0.00181 -0.00235 25 3PZ 0.00047 0.00244 0.00472 -0.00519 -0.00204 26 4 H 1S 0.01235 -0.01291 0.00749 -0.02395 0.05493 27 2S -0.00027 -0.35567 0.34870 -0.39038 0.67482 28 3PX 0.00077 0.00340 -0.00179 0.00056 -0.00385 29 3PY 0.00115 -0.00167 -0.00307 0.00570 0.00128 30 3PZ -0.00387 0.00872 0.00414 -0.00175 -0.00130 31 5 C 1S 0.00482 -0.03757 0.07812 0.05818 0.00227 32 2S -0.01141 0.06589 -0.10912 -0.11024 -0.00431 33 2PX -0.01525 -0.12893 -0.09279 -0.15482 0.09963 34 2PY 0.03803 0.11446 0.08284 0.16666 0.15919 35 2PZ -0.20483 -0.03554 -0.02569 -0.10161 0.10133 36 3S -0.01800 0.52345 -1.10317 -0.55876 -0.02170 37 3PX -0.00134 -0.35373 -0.25705 -0.33655 0.26656 38 3PY 0.01258 0.31402 0.22939 0.37640 0.41845 39 3PZ -0.09305 -0.09740 -0.07107 -0.24877 0.26863 40 4XX -0.00223 -0.00110 0.00972 0.00984 0.01210 41 4YY -0.00202 -0.00346 0.00707 0.00617 -0.00804 42 4ZZ 0.00478 -0.01139 -0.00165 -0.00105 -0.00349 43 4XY 0.00831 -0.01140 -0.01255 -0.00933 0.00611 44 4XZ 0.00045 0.00353 0.00390 0.00178 0.00670 45 4YZ -0.01467 -0.00313 -0.00344 0.00139 -0.00445 46 6 C 1S 0.01146 -0.03757 0.07768 -0.00897 -0.04696 47 2S -0.02717 0.06590 -0.10829 0.01681 0.08879 48 2PX 0.00599 0.02147 0.01489 -0.12879 0.09739 49 2PY -0.00352 -0.10861 -0.07665 0.14590 0.17668 50 2PZ -0.23221 -0.13697 -0.09802 -0.08934 0.12522 51 3S -0.04274 0.52357 -1.09880 0.08795 0.45303 52 3PX 0.00057 0.05892 0.04144 -0.33886 0.26737 53 3PY 0.00976 -0.29782 -0.21298 0.37689 0.41823 54 3PZ -0.09295 -0.37556 -0.27217 -0.24755 0.26946 55 4XX 0.00139 -0.01192 -0.00221 0.00355 0.00192 56 4YY -0.00455 -0.00435 0.00611 0.00605 -0.00254 57 4ZZ 0.00442 0.00032 0.01113 -0.01188 -0.01142 58 4XY 0.00708 -0.00180 -0.00202 -0.01101 0.00753 59 4XZ -0.00174 -0.00227 -0.00250 -0.00079 0.00694 60 4YZ -0.01548 0.01148 0.01259 0.00104 -0.00322 61 7 H 1S 0.12888 -0.01286 0.00743 -0.02555 -0.00749 62 2S 0.11932 -0.35538 0.34891 -0.17642 -0.08913 63 3PX -0.00024 -0.00845 -0.00372 -0.00633 0.00185 64 3PY -0.00365 0.00256 0.00377 0.00421 0.00355 65 3PZ 0.00128 0.00351 -0.00156 -0.00066 0.00328 66 8 H 1S 0.01522 -0.01283 0.00763 -0.00435 0.05692 67 2S 0.01720 -0.35537 0.35127 0.09103 0.72355 68 3PX 0.00062 -0.00121 -0.00440 -0.00521 -0.00302 69 3PY 0.00073 0.00939 0.00313 0.00487 -0.00220 70 3PZ -0.00366 -0.00078 -0.00117 -0.00284 0.00155 71 9 H 1S -0.10314 -0.01283 0.00750 0.00289 -0.05058 72 2S -0.08832 -0.35533 0.34951 0.18175 -0.63261 73 3PX -0.00160 -0.00605 -0.00395 -0.00482 0.00154 74 3PY 0.00432 0.00200 0.00382 0.00575 0.00076 75 3PZ -0.00033 -0.00705 -0.00059 -0.00159 -0.00400 76 10 H 1S 0.01337 -0.01288 0.00751 -0.01854 0.04660 77 2S 0.02101 -0.35548 0.34893 -0.25635 0.47037 78 3PX 0.00040 0.00679 0.00011 -0.00053 -0.00338 79 3PY 0.00073 -0.00246 -0.00352 0.00462 0.00321 80 3PZ -0.00361 -0.00618 -0.00418 -0.00220 0.00460 81 11 H 1S 0.12587 -0.01284 0.00736 -0.03956 -0.01778 82 2S 0.12224 -0.35524 0.34690 -0.52221 -0.34259 83 3PX -0.00151 -0.00045 0.00077 -0.00439 0.00150 84 3PY -0.00157 -0.00930 -0.00291 -0.00078 0.00257 85 3PZ 0.00201 -0.00189 -0.00457 0.00153 0.00610 86 12 H 1S -0.04193 -0.01288 0.00780 0.06195 -0.00728 87 2S -0.02870 -0.35545 0.35263 0.75850 -0.21095 88 3PX 0.00159 -0.00373 0.00111 0.00329 0.00085 89 3PY -0.00129 -0.00146 -0.00363 -0.00051 0.00600 90 3PZ -0.00383 -0.00862 -0.00394 0.00216 0.00321 91 13 C 1S -0.00156 -0.03758 0.07781 -0.01569 0.05161 92 2S 0.00370 0.06591 -0.10854 0.02948 -0.09772 93 2PX -0.00525 0.14975 0.10646 -0.13719 0.12906 94 2PY 0.02777 0.08747 0.06346 0.13727 0.17393 95 2PZ -0.20505 0.02954 0.02091 -0.09585 0.10740 96 3S 0.00580 0.52355 -1.10011 0.15302 -0.49628 97 3PX -0.00027 0.41095 0.29547 -0.34068 0.26687 98 3PY 0.01405 0.24009 0.17606 0.37578 0.41614 99 3PZ -0.09425 0.08100 0.05804 -0.24898 0.26952 100 4XX 0.00003 0.00278 0.01397 0.00637 0.01507 101 4YY -0.00107 -0.00710 0.00305 -0.00612 0.00068 102 4ZZ 0.00088 -0.01164 -0.00195 -0.00424 -0.00249 103 4XY 0.00765 0.01014 0.01107 -0.01207 0.00457 104 4XZ -0.00651 0.00341 0.00378 0.00612 0.00086 105 4YZ -0.01435 0.00199 0.00218 0.00085 -0.00458 106 14 H 1S 0.13310 -0.01280 0.00741 -0.04100 0.00299 107 2S 0.11754 -0.35521 0.34775 -0.55656 0.16684 108 3PX -0.00291 0.00637 0.00460 -0.00354 0.00436 109 3PY -0.00352 0.00113 0.00295 0.00067 0.00546 110 3PZ 0.00086 0.00695 0.00040 0.00321 0.00168 111 15 H 1S -0.10205 -0.01282 0.00741 -0.01265 -0.04017 112 2S -0.09248 -0.35533 0.34779 -0.19922 -0.37700 113 3PX 0.00052 0.00877 0.00439 -0.00287 0.00642 114 3PY 0.00408 0.00057 0.00300 0.00211 0.00256 115 3PZ 0.00001 -0.00359 0.00134 -0.00399 -0.00090 116 16 H 1S -0.04432 -0.01285 0.00789 0.06062 0.01335 117 2S -0.04067 -0.35550 0.35353 0.72505 0.29757 118 3PX 0.00193 0.00310 0.00493 0.00045 0.00577 119 3PY -0.00048 0.00898 0.00219 -0.00413 0.00261 120 3PZ -0.00334 0.00023 0.00101 -0.00107 0.00330 121 17 N 1S 0.00000 -0.08543 -0.14351 0.00066 0.00018 122 2S -0.00001 0.15001 0.23252 -0.00107 -0.00027 123 2PX -0.00112 -0.00007 -0.00066 -0.13569 0.10634 124 2PY -0.04567 -0.00005 0.00095 0.15042 0.16735 125 2PZ 0.32348 -0.00004 -0.00033 -0.09951 0.10751 126 3S 0.00001 1.13174 1.99339 -0.00919 -0.00232 127 3PX -0.00060 -0.00015 -0.00122 -0.24016 0.18761 128 3PY -0.02462 -0.00007 0.00164 0.26560 0.29608 129 3PZ 0.17446 -0.00007 -0.00057 -0.17594 0.18992 130 4XX -0.00111 -0.01317 -0.02853 -0.01053 -0.02203 131 4YY -0.00262 -0.01318 -0.02845 -0.00446 0.00355 132 4ZZ 0.00373 -0.01319 -0.02835 0.01538 0.01860 133 4XY 0.00938 0.00001 0.00010 0.02585 -0.01581 134 4XZ -0.00375 0.00000 -0.00005 -0.00947 -0.00921 135 4YZ -0.01824 0.00000 0.00002 -0.00126 0.01035 26 27 28 29 30 V V V V V Eigenvalues -- -0.06662 -0.02633 -0.02631 -0.02630 -0.01163 1 1 C 1S 0.04946 0.04430 0.06656 0.10108 0.00051 2 2S -0.09356 -0.05980 -0.08988 -0.13650 -0.00090 3 2PX -0.14567 -0.11791 0.08031 -0.01460 -0.06334 4 2PY -0.03368 0.06761 0.05138 -0.09497 -0.11966 5 2PZ 0.18776 0.02898 0.08674 -0.02172 -0.10032 6 3S -0.47653 -0.73930 -1.11052 -1.68685 -0.00788 7 3PX -0.36532 -0.32870 0.18535 -0.07776 -0.24025 8 3PY -0.04453 0.13919 0.07783 -0.33906 -0.44176 9 3PZ 0.42841 0.13522 0.31810 0.07766 -0.36969 10 4XX 0.00025 0.00821 0.00047 0.00104 -0.01815 11 4YY 0.00697 -0.00532 -0.00381 0.01461 -0.00223 12 4ZZ 0.00547 0.00589 0.01658 0.00439 0.02060 13 4XY -0.00294 0.00202 -0.00252 0.00406 -0.01534 14 4XZ 0.00140 -0.01211 0.00546 -0.00316 -0.00555 15 4YZ -0.01185 0.00079 -0.00367 -0.00866 0.01395 16 2 H 1S 0.02822 -0.02236 0.01849 0.02305 -0.00737 17 2S 0.48085 0.63658 0.29333 0.49774 -0.05173 18 3PX 0.00030 0.00659 0.00098 -0.00126 -0.00282 19 3PY -0.00406 -0.00017 -0.00021 -0.00567 -0.00402 20 3PZ 0.00543 -0.00433 0.00583 0.00326 -0.00413 21 3 H 1S -0.03084 0.02384 0.02823 -0.00326 0.10541 22 2S -0.26504 0.05125 0.15836 0.84643 0.77274 23 3PX -0.00371 -0.00466 0.00109 -0.00049 -0.00431 24 3PY -0.00457 -0.00402 -0.00498 0.00524 -0.00101 25 3PZ 0.00371 0.00305 0.00568 0.00291 0.00525 26 4 H 1S -0.02021 0.01938 -0.01536 0.02772 -0.09694 27 2S -0.13077 0.09930 0.73088 0.45162 -0.70222 28 3PX -0.00217 -0.00241 -0.00472 -0.00120 0.00464 29 3PY -0.00085 0.00067 0.00033 -0.00571 0.00083 30 3PZ 0.00666 0.00563 -0.00530 0.00444 -0.00479 31 5 C 1S 0.01629 -0.12853 0.00851 -0.00401 0.00075 32 2S -0.03085 0.17359 -0.01152 0.00540 -0.00135 33 2PX -0.14494 0.03993 0.09448 0.02595 0.08435 34 2PY -0.00985 -0.02146 0.11181 -0.01782 0.11641 35 2PZ 0.16017 0.01405 0.00258 -0.14457 0.08838 36 3S -0.15657 2.14461 -0.14201 0.06698 -0.01167 37 3PX -0.36302 0.26035 0.23872 0.07344 0.30561 38 3PY -0.04395 -0.19334 0.30341 -0.05145 0.42839 39 3PZ 0.42894 0.07959 0.00365 -0.38060 0.32732 40 4XX -0.00504 -0.01245 -0.01013 -0.00472 0.02224 41 4YY 0.00397 -0.00900 0.01525 -0.00207 -0.00936 42 4ZZ 0.00528 -0.00406 -0.00344 0.00598 -0.01254 43 4XY -0.00151 0.00928 -0.00022 0.00228 0.01541 44 4XZ 0.00330 -0.00328 -0.00051 0.01250 0.01057 45 4YZ -0.01366 0.00263 -0.00170 -0.00540 -0.01075 46 6 C 1S -0.03791 0.04968 0.04864 -0.10848 -0.00022 47 2S 0.07170 -0.06708 -0.06569 0.14650 0.00041 48 2PX -0.14054 -0.09284 0.11301 0.00101 0.03913 49 2PY -0.00151 0.05726 0.05930 0.08685 -0.12616 50 2PZ 0.18121 -0.08287 -0.05163 -0.01848 0.10470 51 3S 0.36543 -0.82917 -0.81162 1.81038 0.00346 52 3PX -0.36379 -0.23527 0.30746 -0.01976 0.13856 53 3PY -0.04356 0.10031 0.10761 0.33909 -0.46625 54 3PZ 0.42942 -0.28190 -0.19887 0.08979 0.38704 55 4XX -0.00294 -0.00029 0.00696 -0.00074 -0.01282 56 4YY -0.00787 -0.00440 -0.00580 -0.01567 -0.00929 57 4ZZ 0.00110 0.01455 0.00850 -0.00511 0.02203 58 4XY -0.00445 0.00287 -0.00521 0.00065 0.01674 59 4XZ -0.00546 0.00836 -0.01009 0.00149 -0.00880 60 4YZ -0.01122 0.00272 0.00251 -0.00877 -0.01065 61 7 H 1S 0.05735 -0.01999 0.01920 0.02462 -0.00728 62 2S 0.76477 -0.76822 -0.17726 -0.35585 -0.04888 63 3PX 0.00038 0.00213 -0.00310 -0.00767 0.00317 64 3PY 0.00301 -0.00439 0.00451 0.00058 0.00387 65 3PZ -0.00296 0.00412 0.00334 0.00082 0.00379 66 8 H 1S -0.02702 -0.02196 -0.03003 0.00192 0.10504 67 2S -0.30042 -0.73011 0.44611 -0.05670 0.77290 68 3PX -0.00149 0.00630 0.00169 0.00102 -0.00633 69 3PY 0.00275 -0.00137 -0.00862 0.00046 0.00226 70 3PZ 0.00419 0.00162 0.00045 -0.00440 0.00134 71 9 H 1S -0.03783 -0.01858 0.01489 -0.02846 -0.09605 72 2S -0.43624 -0.78542 -0.11717 0.34140 -0.69536 73 3PX -0.00445 0.00327 -0.00011 0.00683 0.00609 74 3PY -0.00218 -0.00469 0.00395 -0.00124 -0.00218 75 3PZ -0.00080 -0.00255 -0.00404 0.00473 -0.00188 76 10 H 1S -0.03843 0.02070 -0.01993 -0.02370 -0.00974 77 2S -0.58077 0.12570 0.64270 -0.56243 -0.07174 78 3PX 0.00225 0.00027 -0.00655 0.00042 0.00203 79 3PY 0.00263 -0.00026 0.00179 0.00593 -0.00422 80 3PZ 0.00473 -0.00634 0.00328 0.00310 0.00424 81 11 H 1S 0.04598 0.02370 0.02851 -0.00037 0.10535 82 2S 0.48481 0.09404 0.01378 -0.85747 0.76653 83 3PX -0.00228 -0.00291 0.00310 -0.00163 0.00369 84 3PY 0.00523 -0.00419 -0.00627 -0.00412 -0.00227 85 3PZ 0.00166 -0.00452 -0.00351 0.00377 -0.00523 86 12 H 1S 0.00988 -0.02101 0.01433 -0.02693 -0.09609 87 2S 0.02991 0.66313 0.20779 -0.50741 -0.70325 88 3PX -0.00296 0.00409 0.00333 -0.00051 -0.00456 89 3PY 0.00025 0.00012 0.00024 0.00606 0.00193 90 3PZ 0.00563 0.00658 -0.00420 0.00400 0.00470 91 13 C 1S -0.02795 0.03461 -0.12372 0.01144 -0.00104 92 2S 0.05291 -0.04674 0.16712 -0.01543 0.00185 93 2PX -0.15280 -0.05809 -0.05340 0.03586 -0.05148 94 2PY -0.02522 0.12970 0.01124 -0.00524 0.13024 95 2PZ 0.15900 -0.01621 -0.02532 -0.14185 -0.09412 96 3S 0.26906 -0.57728 2.06428 -0.19080 0.01621 97 3PX -0.36385 -0.10494 -0.31338 0.11054 -0.19528 98 3PY -0.04307 0.37096 -0.07190 -0.00433 0.48061 99 3PZ 0.42838 -0.03314 -0.10043 -0.37079 -0.34597 100 4XX -0.00115 -0.00521 -0.01666 0.00693 0.01574 101 4YY -0.00348 0.01523 -0.00310 0.00035 -0.00203 102 4ZZ -0.00255 -0.00314 -0.00480 -0.00501 -0.01417 103 4XY -0.00280 0.00743 -0.00640 0.00074 -0.02032 104 4XZ -0.00776 -0.00058 -0.00433 -0.01322 0.01388 105 4YZ -0.01244 0.00065 -0.00183 -0.00331 0.00760 106 14 H 1S 0.04803 0.01965 -0.01265 0.02896 -0.09726 107 2S 0.53542 0.01951 -0.81373 -0.27706 -0.71719 108 3PX -0.00458 0.00216 -0.00330 0.00714 -0.00633 109 3PY 0.00155 0.00478 -0.00289 0.00006 -0.00063 110 3PZ -0.00216 0.00347 0.00383 0.00419 0.00231 111 15 H 1S -0.04717 0.02093 -0.01750 -0.02538 -0.00977 112 2S -0.66509 0.00150 -0.75720 0.41147 -0.07776 113 3PX -0.00141 0.00396 -0.00273 -0.00771 -0.00209 114 3PY -0.00453 0.00442 -0.00324 0.00099 0.00427 115 3PZ -0.00184 -0.00270 -0.00440 0.00130 -0.00423 116 16 H 1S 0.01199 -0.02430 -0.02815 0.00180 0.10474 117 2S 0.08145 0.59333 -0.62804 0.06853 0.75606 118 3PX -0.00378 -0.00194 -0.00694 0.00153 0.00662 119 3PY -0.00210 -0.00796 -0.00180 -0.00028 0.00115 120 3PZ 0.00392 0.00009 -0.00186 -0.00419 -0.00132 121 17 N 1S 0.00006 -0.00004 0.00000 -0.00001 0.00002 122 2S -0.00009 0.00004 -0.00001 0.00002 -0.00001 123 2PX -0.14525 0.21464 -0.21904 -0.04489 0.00390 124 2PY -0.01756 -0.21748 -0.21891 0.02922 0.00026 125 2PZ 0.17186 0.05238 -0.01126 0.30546 -0.00061 126 3S -0.00082 0.00088 0.00012 0.00017 -0.00034 127 3PX -0.25650 0.62408 -0.63685 -0.13058 0.01277 128 3PY -0.03115 -0.63244 -0.63659 0.08498 0.00093 129 3PZ 0.30405 0.15230 -0.03273 0.88831 -0.00193 130 4XX 0.00540 0.00576 0.01157 -0.00154 -0.01257 131 4YY 0.00028 0.00216 -0.00159 0.00165 0.04067 132 4ZZ -0.00563 -0.00796 -0.00998 -0.00012 -0.02809 133 4XY 0.00706 -0.01286 0.00854 -0.00460 0.00573 134 4XZ 0.00517 0.00455 0.00567 0.00152 -0.01802 135 4YZ 0.02979 -0.00405 0.00279 0.01559 -0.00061 31 32 33 34 35 V V V V V Eigenvalues -- -0.01160 -0.00429 -0.00427 -0.00424 0.03886 1 1 C 1S 0.00077 -0.01194 -0.03902 0.00943 -0.00001 2 2S -0.00134 0.02527 0.08276 -0.02003 0.00008 3 2PX -0.14955 -0.00279 -0.09175 -0.01256 0.22119 4 2PY 0.07781 -0.08393 -0.16235 0.02776 -0.08962 5 2PZ 0.00208 0.06387 0.25730 -0.08147 0.00688 6 3S -0.01206 0.17406 0.56803 -0.13734 0.00016 7 3PX -0.55002 0.16284 -0.40534 -0.30009 0.64555 8 3PY 0.28591 -0.51914 -0.46169 -0.04307 -0.26073 9 3PZ 0.01134 0.08274 0.80124 -0.41768 0.02059 10 4XX 0.00064 -0.01777 -0.01328 -0.00170 -0.00118 11 4YY 0.00654 0.00631 -0.00970 0.01060 -0.00082 12 4ZZ -0.00684 0.00454 0.00040 -0.00339 0.00200 13 4XY -0.02431 0.00845 -0.00055 -0.01084 0.00805 14 4XZ 0.00938 -0.00031 -0.00972 -0.00875 0.00005 15 4YZ -0.01485 0.00260 -0.01661 0.00570 0.00372 16 2 H 1S 0.11672 -0.05864 -0.02417 0.03485 -0.05692 17 2S 0.85722 -0.58132 -0.47434 0.36062 -0.90430 18 3PX 0.00036 -0.00544 -0.00877 -0.00160 -0.00067 19 3PY -0.00494 -0.00430 -0.00008 -0.00573 0.00625 20 3PZ 0.00484 0.00052 0.00561 -0.00752 -0.00052 21 3 H 1S -0.05053 0.03228 -0.05203 0.03850 0.01977 22 2S -0.36285 0.19192 -0.70862 0.39396 0.31396 23 3PX -0.00472 0.00475 -0.00496 -0.00749 0.00292 24 3PY 0.00132 -0.00270 -0.01047 0.00409 0.00011 25 3PZ -0.00415 0.00035 0.00103 -0.00332 0.00247 26 4 H 1S -0.06455 -0.01495 -0.05865 -0.04030 0.03724 27 2S -0.46618 -0.20603 -0.76153 -0.27991 0.58990 28 3PX -0.00084 0.00673 0.00314 -0.00125 0.00136 29 3PY 0.00646 -0.00808 0.00087 -0.00125 -0.00779 30 3PZ -0.00064 -0.00061 0.01112 -0.00082 -0.00182 31 5 C 1S -0.00049 -0.02872 0.02713 0.01376 0.00003 32 2S 0.00094 0.06090 -0.05753 -0.02924 -0.00010 33 2PX -0.08307 -0.16868 0.17640 0.05623 -0.20849 34 2PY -0.04578 0.14664 -0.13521 -0.10474 -0.21319 35 2PZ 0.13949 -0.07513 0.02031 0.01283 0.07214 36 3S 0.00746 0.41814 -0.39531 -0.19981 -0.00034 37 3PX -0.30549 -0.50546 0.67545 -0.02225 -0.60766 38 3PY -0.16969 0.40960 -0.35248 -0.57556 -0.62145 39 3PZ 0.51877 -0.47816 -0.15447 -0.03670 0.21173 40 4XX -0.01205 -0.00488 -0.00130 -0.00390 -0.00686 41 4YY 0.00137 -0.00445 0.00747 -0.00778 -0.00081 42 4ZZ 0.01047 -0.00732 0.00953 0.01964 0.00769 43 4XY 0.00026 -0.01451 0.01280 -0.00246 -0.00467 44 4XZ -0.00243 0.01166 0.00606 -0.00462 -0.00473 45 4YZ -0.02815 0.00460 0.01077 0.00275 -0.00453 46 6 C 1S -0.00052 0.03685 0.00823 0.01820 -0.00012 47 2S 0.00090 -0.07813 -0.01741 -0.03861 0.00036 48 2PX 0.16285 -0.01679 -0.01208 -0.05391 0.12259 49 2PY 0.04194 0.18123 0.07278 0.08394 0.05361 50 2PZ -0.01043 0.23879 0.02615 0.11584 -0.02462 51 3S 0.00825 -0.53660 -0.12014 -0.26511 0.00190 52 3PX 0.60278 0.10642 -0.08489 -0.46697 0.35793 53 3PY 0.15329 0.54928 0.48584 0.18334 0.15629 54 3PZ -0.03464 0.78700 -0.13006 0.37898 -0.07238 55 4XX 0.00897 0.01895 0.01380 -0.00244 0.00294 56 4YY -0.00090 0.00485 -0.00803 0.00887 -0.00089 57 4ZZ -0.00828 -0.00250 -0.00104 0.00412 -0.00209 58 4XY 0.02463 0.00814 -0.00714 -0.00635 0.00321 59 4XZ 0.01036 -0.00210 0.00941 0.00818 0.00075 60 4YZ 0.01225 -0.01391 0.00180 -0.01335 0.00262 61 7 H 1S 0.11654 -0.06228 -0.00818 0.03597 0.05714 62 2S 0.84579 -0.72407 0.11363 0.39935 0.90605 63 3PX -0.00344 -0.01010 0.00505 -0.00018 -0.00289 64 3PY 0.00539 -0.00108 -0.00087 -0.00745 0.00025 65 3PZ -0.00280 0.00052 -0.00402 -0.00693 -0.00643 66 8 H 1S -0.05112 -0.04009 0.04821 -0.03663 -0.06954 67 2S -0.37713 -0.53978 0.59772 -0.21634 -1.10628 68 3PX 0.00146 0.00118 0.00224 -0.00088 0.00557 69 3PY -0.00068 0.00788 -0.00843 -0.00254 0.00067 70 3PZ 0.00634 -0.00770 -0.00630 -0.00142 0.00376 71 9 H 1S -0.06665 0.00300 0.05386 0.04813 0.01266 72 2S -0.48887 -0.16935 0.64341 0.50232 0.20277 73 3PX -0.00106 -0.00202 0.00950 -0.00211 -0.00603 74 3PY -0.00625 0.00159 0.00246 -0.00614 -0.00438 75 3PZ 0.00158 -0.00695 0.00372 0.00648 0.00389 76 10 H 1S 0.11618 0.06464 0.01957 -0.02669 0.03258 77 2S 0.84391 0.80037 0.22110 -0.10421 0.51687 78 3PX -0.00116 -0.00735 -0.00489 -0.00382 -0.00075 79 3PY -0.00516 0.00054 0.00783 0.00033 -0.00424 80 3PZ -0.00453 0.00846 -0.00467 0.00108 0.00057 81 11 H 1S -0.05056 0.04393 -0.04076 0.04052 -0.02005 82 2S -0.37287 0.62383 -0.29012 0.47055 -0.31852 83 3PX 0.00503 0.00558 -0.00304 -0.00791 -0.00116 84 3PY 0.00036 0.00972 0.00131 0.00643 -0.00019 85 3PZ 0.00412 0.00206 -0.00196 -0.00068 0.00155 86 12 H 1S -0.06660 0.01872 0.04955 0.04924 -0.01295 87 2S -0.48887 0.41159 0.47849 0.54252 -0.20559 88 3PX 0.00203 0.00633 0.00528 -0.00284 0.00393 89 3PY 0.00617 0.00178 0.00526 -0.00390 0.00527 90 3PZ 0.00010 0.00748 0.00077 0.00836 -0.00256 91 13 C 1S 0.00029 0.00381 0.00366 -0.04133 0.00007 92 2S -0.00053 -0.00808 -0.00782 0.08778 -0.00012 93 2PX 0.06754 -0.00728 -0.03189 0.28994 -0.13526 94 2PY -0.07198 -0.04065 0.00878 0.16659 0.24873 95 2PZ -0.13705 -0.03140 -0.03959 0.05182 -0.05459 96 3S -0.00441 -0.05545 -0.05289 0.60148 -0.00131 97 3PX 0.25050 0.14495 -0.16448 0.91940 -0.39550 98 3PY -0.26734 -0.34609 0.22862 0.51750 0.72690 99 3PZ -0.50108 -0.30093 -0.39416 0.12047 -0.15887 100 4XX -0.01165 0.00174 0.00294 0.00462 0.00508 101 4YY 0.00380 -0.00702 0.01103 -0.01052 0.00256 102 4ZZ 0.00797 0.00753 -0.01188 -0.01811 -0.00761 103 4XY 0.00318 -0.00021 -0.00798 0.01541 -0.00658 104 4XZ 0.00338 -0.00999 -0.00346 0.00389 0.00391 105 4YZ 0.02818 0.01145 0.00713 0.00480 -0.00178 106 14 H 1S -0.06475 -0.01146 -0.04856 -0.05276 -0.03709 107 2S -0.47215 -0.07060 -0.38720 -0.73446 -0.58757 108 3PX -0.00036 0.00494 -0.00041 0.00772 -0.00603 109 3PY -0.00643 -0.00752 0.00304 0.00018 0.00405 110 3PZ -0.00129 -0.00421 0.00067 0.00896 0.00459 111 15 H 1S 0.11635 0.05679 0.01864 -0.04110 -0.03282 112 2S 0.85217 0.50893 0.18221 -0.63374 -0.51958 113 3PX 0.00440 -0.00201 -0.00431 0.01002 -0.00247 114 3PY 0.00464 -0.00271 0.00712 0.00019 0.00184 115 3PZ 0.00269 0.00179 -0.00579 -0.00558 -0.00526 116 16 H 1S -0.05099 -0.03187 0.04241 -0.04963 0.07018 117 2S -0.36967 -0.24571 0.38579 -0.70056 1.11065 118 3PX -0.00165 0.00267 0.00011 0.00283 0.00625 119 3PY -0.00087 -0.00061 -0.00221 0.01118 -0.00180 120 3PZ -0.00609 -0.00702 -0.00731 -0.00129 -0.00021 121 17 N 1S -0.00002 0.00000 0.00000 -0.00005 -0.00003 122 2S 0.00005 0.00001 -0.00001 0.00007 0.00003 123 2PX -0.00121 -0.16812 0.03419 0.24122 0.00014 124 2PY 0.00105 0.17513 -0.18615 0.14888 -0.00095 125 2PZ -0.00256 0.16865 0.22707 0.08553 -0.00062 126 3S 0.00043 -0.00006 0.00007 0.00086 0.00052 127 3PX -0.00379 -0.52958 0.10745 0.76016 0.00036 128 3PY 0.00346 0.55189 -0.58661 0.46882 -0.00270 129 3PZ -0.00830 0.53128 0.71529 0.26949 -0.00179 130 4XX 0.02496 -0.00303 0.00378 -0.00477 -0.00001 131 4YY -0.01923 0.00026 0.00084 0.00048 -0.00001 132 4ZZ -0.00574 0.00277 -0.00463 0.00426 0.00001 133 4XY -0.00634 0.00301 -0.00463 -0.00663 0.00001 134 4XZ -0.03675 -0.00156 0.00255 -0.00195 0.00000 135 4YZ 0.00421 0.00719 0.00472 -0.00016 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.03887 0.03887 0.29163 0.29165 0.29167 1 1 C 1S -0.00004 0.00012 0.00274 -0.00215 0.00187 2 2S 0.00016 -0.00023 0.18520 -0.14567 0.12642 3 2PX -0.11186 0.16726 0.19014 -0.14796 -0.12804 4 2PY 0.17948 0.16640 0.33543 -0.01549 0.18636 5 2PZ 0.08507 0.15811 -0.25106 0.36062 -0.27610 6 3S 0.00064 -0.00211 -0.72037 0.56672 -0.49197 7 3PX -0.32624 0.48870 -0.33826 0.26395 0.20849 8 3PY 0.52314 0.48620 -0.60539 0.05291 -0.33928 9 3PZ 0.24821 0.46223 0.47860 -0.65474 0.50647 10 4XX 0.00495 0.00677 -0.01544 -0.02127 0.02278 11 4YY -0.00073 -0.00257 -0.00513 -0.02853 -0.00460 12 4ZZ -0.00423 -0.00417 0.03985 0.03467 -0.00507 13 4XY -0.00354 0.00701 -0.02901 0.00791 0.04784 14 4XZ 0.00180 0.00325 0.00146 -0.02206 -0.02352 15 4YZ -0.00553 -0.00349 0.01970 0.03280 0.01827 16 2 H 1S 0.04646 -0.01203 -0.01632 -0.11683 -0.19564 17 2S 0.73884 -0.18931 0.07641 -0.04483 0.07416 18 3PX 0.00453 0.00213 0.00057 -0.00009 0.01410 19 3PY 0.00100 0.00478 -0.00760 -0.00276 0.00247 20 3PZ 0.00562 0.00283 -0.00630 -0.00830 -0.00586 21 3 H 1S -0.04884 -0.05282 0.10451 0.20238 -0.00780 22 2S -0.77717 -0.83586 0.06257 -0.08278 0.05133 23 3PX -0.00446 0.00718 -0.00588 0.00120 0.01011 24 3PY -0.00052 -0.00166 -0.00245 -0.01565 0.00202 25 3PZ -0.00544 -0.00306 0.00250 0.00217 0.00340 26 4 H 1S 0.00224 0.06503 -0.17484 -0.01723 0.14392 27 2S 0.03525 1.02936 0.09568 -0.05693 0.03479 28 3PX -0.00188 -0.00656 -0.00561 0.00731 0.00424 29 3PY 0.00242 -0.00038 -0.00228 -0.00647 -0.00696 30 3PZ 0.00121 0.00283 -0.01371 -0.00283 0.00511 31 5 C 1S -0.00003 -0.00005 -0.00109 0.00301 0.00227 32 2S 0.00003 0.00008 -0.07393 0.20484 0.15551 33 2PX -0.00642 -0.01705 -0.12462 0.44331 0.13358 34 2PY -0.09697 -0.00354 0.17810 -0.19278 -0.35662 35 2PZ -0.28840 0.05005 0.18025 0.11633 0.14572 36 3S 0.00045 0.00086 0.28749 -0.79654 -0.60453 37 3PX -0.01796 -0.04959 0.23131 -0.80621 -0.26700 38 3PY -0.28276 -0.01053 -0.31924 0.37399 0.64079 39 3PZ -0.84242 0.14603 -0.30219 -0.21171 -0.25997 40 4XX -0.00367 -0.00004 -0.01227 -0.03188 0.04937 41 4YY 0.00078 -0.00019 0.01324 0.02865 -0.01677 42 4ZZ 0.00289 0.00022 -0.00867 0.02452 -0.01645 43 4XY -0.00427 0.00024 -0.02276 -0.01220 0.01418 44 4XZ 0.00103 -0.00057 -0.02441 -0.01531 0.00611 45 4YZ 0.01005 -0.00189 0.05324 -0.00163 0.02974 46 6 C 1S -0.00001 -0.00009 -0.00315 -0.00226 -0.00078 47 2S -0.00004 0.00021 -0.21289 -0.15290 -0.05314 48 2PX 0.18104 -0.21365 0.12685 0.02505 -0.20907 49 2PY -0.17899 -0.15443 -0.39696 -0.06916 -0.13248 50 2PZ 0.17055 0.08815 -0.29816 -0.39556 -0.08575 51 3S 0.00024 0.00143 0.82809 0.59488 0.20669 52 3PX 0.52816 -0.62400 -0.22571 -0.04848 0.35308 53 3PY -0.52187 -0.45118 0.72008 0.15000 0.23800 54 3PZ 0.49770 0.25733 0.56466 0.71453 0.15905 55 4XX -0.00322 -0.00701 0.00117 -0.02483 0.00658 56 4YY -0.00080 0.00165 0.01143 -0.03275 0.00353 57 4ZZ 0.00401 0.00533 -0.03476 0.04169 -0.01563 58 4XY 0.00984 -0.00449 -0.02742 0.01954 0.05060 59 4XZ -0.00425 -0.00260 0.00022 -0.01353 0.03312 60 4YZ -0.00183 -0.00569 0.01265 -0.01681 0.02339 61 7 H 1S -0.04681 0.01194 -0.13002 0.03655 -0.18291 62 2S -0.74048 0.18978 -0.01469 0.07847 0.08434 63 3PX -0.00245 -0.00171 0.00270 -0.00259 0.01469 64 3PY -0.00759 -0.00164 -0.00859 -0.00274 0.00147 65 3PZ -0.00101 -0.00278 -0.00697 -0.00653 -0.00427 66 8 H 1S -0.02607 -0.00203 -0.05842 -0.17667 0.13599 67 2S -0.41528 -0.03267 -0.02244 0.10371 0.04586 68 3PX 0.00383 -0.00101 0.00363 -0.00151 -0.00166 69 3PY -0.00016 0.00029 -0.00292 -0.01492 0.00558 70 3PZ -0.00624 0.00527 -0.01013 0.00020 -0.00559 71 9 H 1S 0.07296 -0.00985 0.22302 0.04401 -0.02577 72 2S 1.15608 -0.15835 -0.05642 0.07710 0.06635 73 3PX -0.00146 0.00245 -0.00787 -0.00530 0.00810 74 3PY 0.00617 0.00128 0.00345 -0.00193 0.00736 75 3PZ 0.00252 -0.00168 -0.01319 0.00455 0.00050 76 10 H 1S 0.02392 -0.06291 0.00763 -0.01485 0.22847 77 2S 0.37954 -0.99713 -0.08736 -0.05988 -0.04869 78 3PX 0.00093 0.00469 0.00269 0.00540 0.01221 79 3PY -0.00666 0.00047 0.00640 -0.00585 -0.00397 80 3PZ 0.00350 0.00543 -0.00538 0.00602 -0.00890 81 11 H 1S 0.04898 0.05270 -0.06986 0.19920 -0.08639 82 2S 0.77682 0.83538 -0.07728 -0.08533 -0.01172 83 3PX 0.00734 -0.00503 -0.00526 0.00154 0.01041 84 3PY -0.00002 0.00117 0.00094 -0.01568 0.00359 85 3PZ -0.00278 -0.00600 0.00209 0.00025 0.00418 86 12 H 1S -0.07278 0.00999 0.16200 -0.11262 -0.11716 87 2S -1.15549 0.15759 -0.10522 -0.04854 -0.00690 88 3PX -0.00532 -0.00315 -0.00604 -0.00388 0.00878 89 3PY 0.00379 -0.00419 0.00214 -0.00172 0.00742 90 3PZ 0.00207 0.00200 -0.01296 0.00734 0.00221 91 13 C 1S 0.00005 0.00003 0.00150 0.00138 -0.00334 92 2S -0.00008 -0.00005 0.10158 0.09415 -0.22905 93 2PX -0.06295 0.06328 -0.23103 -0.29043 0.39484 94 2PY 0.09623 -0.00837 -0.13617 0.08273 0.32921 95 2PZ 0.03312 -0.29662 0.17651 -0.06758 0.17478 96 3S -0.00096 -0.00051 -0.39515 -0.36577 0.89025 97 3PX -0.18386 0.18454 0.42261 0.52168 -0.73854 98 3PY 0.28152 -0.02453 0.24985 -0.12489 -0.60051 99 3PZ 0.09678 -0.86422 -0.29420 0.11989 -0.30956 100 4XX 0.00190 0.00026 -0.00273 -0.04179 -0.02476 101 4YY 0.00077 0.00109 0.00475 0.02515 0.00100 102 4ZZ -0.00267 -0.00135 0.00852 0.02644 -0.00001 103 4XY -0.00200 -0.00274 -0.01835 0.03819 0.01226 104 4XZ 0.00149 -0.00004 0.03263 -0.02052 0.00799 105 4YZ -0.00271 0.01107 0.04982 0.00989 0.02739 106 14 H 1S -0.00237 -0.06437 -0.21145 0.08800 -0.01170 107 2S -0.03720 -1.02461 0.06631 0.02707 -0.09005 108 3PX 0.00018 -0.00092 -0.00703 0.00856 0.00317 109 3PY -0.00057 -0.00712 -0.00364 -0.00633 -0.00608 110 3PZ -0.00008 0.00157 -0.01368 -0.00117 0.00215 111 15 H 1S -0.02400 0.06240 0.14537 0.09347 0.15145 112 2S -0.37858 0.99320 0.02324 0.02693 -0.11048 113 3PX -0.00229 0.00014 0.00525 0.00740 0.01155 114 3PY 0.00254 0.00740 0.00639 -0.00581 -0.00223 115 3PZ -0.00486 0.00074 -0.00646 0.00518 -0.00737 116 16 H 1S 0.02636 0.00201 0.01844 -0.22523 -0.03246 117 2S 0.41726 0.03217 0.03904 0.06493 -0.08905 118 3PX 0.00108 0.00180 0.00383 -0.00347 -0.00175 119 3PY -0.00037 -0.00043 -0.00142 -0.01572 0.00224 120 3PZ 0.00550 -0.00709 -0.01037 -0.00012 -0.00575 121 17 N 1S 0.00001 -0.00004 0.00000 0.00002 -0.00002 122 2S -0.00001 0.00005 0.00000 -0.00014 0.00007 123 2PX 0.00006 0.00013 -0.03357 0.02553 0.16589 124 2PY -0.00019 -0.00017 -0.01678 -0.16871 0.02254 125 2PZ 0.00054 -0.00045 -0.16673 0.01188 -0.03555 126 3S -0.00019 0.00069 0.00001 0.00061 -0.00037 127 3PX 0.00013 0.00038 0.16463 -0.12608 -0.81158 128 3PY -0.00057 -0.00046 0.08274 0.82602 -0.11128 129 3PZ 0.00159 -0.00127 0.81678 -0.05839 0.17464 130 4XX 0.00001 -0.00002 0.02182 0.08789 -0.03988 131 4YY 0.00001 -0.00001 -0.01818 0.00551 0.01293 132 4ZZ -0.00002 0.00001 -0.00365 -0.09342 0.02694 133 4XY 0.00000 0.00000 0.07158 -0.03941 -0.09154 134 4XZ -0.00002 0.00002 -0.00751 0.05257 -0.01786 135 4YZ 0.00000 0.00000 -0.09947 -0.01787 -0.07260 41 42 43 44 45 V V V V V Eigenvalues -- 0.29678 0.29681 0.37130 0.44839 0.44841 1 1 C 1S 0.00003 -0.00002 -0.02625 -0.01969 0.00735 2 2S 0.00192 -0.00149 0.15340 0.02697 -0.00998 3 2PX -0.24355 0.26930 0.11945 -0.17384 -0.04605 4 2PY -0.19887 -0.24751 0.26407 0.12121 -0.37896 5 2PZ -0.20755 -0.07830 -0.40292 -0.32781 -0.12901 6 3S -0.00701 0.00544 -0.27191 0.57317 -0.21425 7 3PX 0.33678 -0.37129 -0.17560 0.48771 0.12672 8 3PY 0.27324 0.34314 -0.38849 -0.33055 1.05246 9 3PZ 0.28892 0.10688 0.59280 0.90130 0.36355 10 4XX 0.03278 0.02790 -0.00007 -0.02512 0.02945 11 4YY -0.01932 -0.00689 -0.00685 -0.01137 -0.03674 12 4ZZ -0.01324 -0.02118 -0.01825 0.03570 0.00757 13 4XY 0.03721 -0.03639 -0.00443 0.01595 -0.00936 14 4XZ 0.02102 0.00074 0.00682 0.00639 0.01196 15 4YZ -0.01497 -0.03020 0.01505 -0.03780 0.01106 16 2 H 1S -0.05907 0.21958 -0.06161 -0.25583 0.11762 17 2S 0.02235 -0.08546 0.01062 -0.49060 0.29707 18 3PX 0.01226 -0.00766 0.00156 0.00449 0.00358 19 3PY 0.01161 0.01528 -0.00001 -0.00157 0.02040 20 3PZ 0.01370 -0.00255 -0.00116 0.01442 0.00398 21 3 H 1S -0.16253 -0.15968 -0.06161 -0.22632 -0.01579 22 2S 0.06359 0.06103 0.01069 -0.33692 -0.39577 23 3PX 0.01304 -0.01704 0.00026 0.01120 -0.00363 24 3PY 0.00407 0.00682 0.00191 -0.00801 0.01532 25 3PZ 0.01415 0.00676 -0.00029 0.00507 0.03049 26 4 H 1S 0.22063 -0.05909 -0.06149 -0.14829 0.13369 27 2S -0.08433 0.02317 0.01068 0.06851 0.38239 28 3PX 0.01042 -0.01478 -0.00085 0.02550 0.00431 29 3PY 0.01370 0.01380 0.00021 0.01123 0.02264 30 3PZ 0.00191 0.00769 -0.00174 0.00321 0.00156 31 5 C 1S 0.00002 0.00001 -0.02624 0.01784 -0.01209 32 2S 0.00167 0.00139 0.15331 -0.02449 0.01697 33 2PX 0.11465 0.22997 0.36323 -0.15678 -0.05675 34 2PY 0.21187 0.18239 -0.32240 0.12083 -0.37562 35 2PZ 0.28537 -0.23362 0.10008 -0.33978 -0.12513 36 3S -0.00611 -0.00459 -0.27168 -0.51883 0.34929 37 3PX -0.15932 -0.31906 -0.53437 0.42754 0.16433 38 3PY -0.29063 -0.25081 0.47410 -0.32811 1.04079 39 3PZ -0.39467 0.32261 -0.14719 0.94328 0.35014 40 4XX -0.02701 -0.01562 -0.01452 -0.00383 0.00209 41 4YY -0.00517 -0.01132 -0.01109 -0.00160 0.03584 42 4ZZ 0.03235 0.02715 0.00046 0.00615 -0.03844 43 4XY -0.02747 -0.01266 0.01660 0.03669 -0.01610 44 4XZ 0.00107 -0.02735 -0.00514 -0.03735 -0.00213 45 4YZ 0.03325 -0.03814 0.00458 0.00700 -0.00931 46 6 C 1S 0.00000 0.00001 -0.02625 0.01057 0.02083 47 2S -0.00033 0.00143 0.15338 -0.01467 -0.02853 48 2PX 0.19584 -0.31553 -0.06052 -0.17128 -0.05065 49 2PY -0.23429 -0.17808 0.30589 0.13780 -0.37023 50 2PZ 0.21562 0.09570 0.38602 -0.33532 -0.10727 51 3S 0.00088 -0.00524 -0.27180 -0.30615 -0.60569 52 3PX -0.26975 0.43632 0.08906 0.47766 0.14269 53 3PY 0.32401 0.24480 -0.45004 -0.38839 1.02201 54 3PZ -0.29772 -0.13316 -0.56785 0.92839 0.28737 55 4XX 0.01823 0.03894 0.00123 0.00687 0.04053 56 4YY -0.00345 -0.01530 -0.00977 0.02379 -0.02633 57 4ZZ -0.01485 -0.02349 -0.01661 -0.03019 -0.01336 58 4XY -0.04320 0.02675 0.00261 0.01162 0.00216 59 4XZ 0.02680 0.00486 0.00332 -0.02048 0.00686 60 4YZ 0.01058 0.02859 -0.01671 -0.02243 -0.03893 61 7 H 1S -0.05912 0.22044 -0.06149 0.24597 -0.14222 62 2S 0.02269 -0.08501 0.01076 0.51865 -0.22580 63 3PX -0.00899 -0.00355 0.00169 0.01010 0.00397 64 3PY -0.01184 -0.01384 -0.00037 -0.00472 0.01430 65 3PZ -0.01564 0.00967 -0.00088 0.01375 0.01084 66 8 H 1S -0.15996 -0.15877 -0.06152 0.20166 -0.04718 67 2S 0.06304 0.06145 0.01058 0.28704 0.26987 68 3PX -0.00778 -0.01445 0.00003 -0.00329 0.02724 69 3PY -0.00454 -0.00298 -0.00194 -0.00596 0.01227 70 3PZ -0.01735 0.01302 0.00011 0.01456 0.01222 71 9 H 1S 0.21806 -0.06238 -0.06141 0.12354 -0.19676 72 2S -0.08427 0.02424 0.01069 -0.11786 -0.50907 73 3PX 0.00046 -0.01526 0.00114 -0.00796 -0.00158 74 3PY -0.01497 -0.01014 -0.00023 0.01490 0.02246 75 3PZ -0.00854 0.01148 0.00155 0.02383 0.00446 76 10 H 1S -0.05380 0.22010 -0.06158 0.13387 0.25929 77 2S 0.02178 -0.08458 0.01064 0.24457 0.46122 78 3PX -0.00945 0.01063 -0.00152 0.00574 -0.00333 79 3PY 0.01281 0.01343 0.00036 -0.00945 0.01319 80 3PZ -0.01469 0.00174 0.00117 0.01531 0.00189 81 11 H 1S -0.16352 -0.15834 -0.06161 0.17798 0.16428 82 2S 0.06277 0.06211 0.01072 0.47669 -0.03352 83 3PX -0.01185 0.01812 0.00013 0.00788 0.00837 84 3PY 0.00583 0.00275 0.00193 -0.00282 0.01449 85 3PZ -0.01424 -0.00721 0.00018 0.02174 -0.02126 86 12 H 1S 0.21741 -0.06239 -0.06150 0.02617 0.24316 87 2S -0.08462 0.02394 0.01060 -0.31443 0.37515 88 3PX -0.00727 0.01729 0.00090 0.01952 0.00954 89 3PY 0.01553 0.01013 0.00014 -0.02650 0.00944 90 3PZ -0.00266 -0.00809 0.00172 0.00406 0.00255 91 13 C 1S -0.00004 -0.00002 -0.02623 -0.00872 -0.01613 92 2S -0.00347 -0.00111 0.15329 0.01225 0.02206 93 2PX -0.06317 -0.18215 -0.42186 -0.16288 -0.03511 94 2PY 0.22224 0.24283 -0.24671 0.13622 -0.37472 95 2PZ -0.29417 0.21843 -0.08316 -0.34178 -0.12082 96 3S 0.01262 0.00391 -0.27152 0.25184 0.46957 97 3PX 0.08369 0.25041 0.62028 0.44805 0.08792 98 3PY -0.30899 -0.33626 0.36276 -0.38181 1.03762 99 3PZ 0.40521 -0.30134 0.12220 0.95122 0.33458 100 4XX -0.01745 -0.01142 -0.02015 0.01146 0.00741 101 4YY -0.01864 -0.01144 -0.00581 -0.02827 0.02306 102 4ZZ 0.03570 0.02271 0.00083 0.01644 -0.03113 103 4XY 0.03017 0.01209 -0.01479 0.01731 0.03252 104 4XZ -0.00711 -0.01993 -0.00494 0.02897 0.02284 105 4YZ -0.02886 0.04486 -0.00290 -0.00225 0.00003 106 14 H 1S 0.21862 -0.05900 -0.06146 -0.00129 -0.18007 107 2S -0.08576 0.02316 0.01072 0.36414 -0.24865 108 3PX -0.00333 0.01290 -0.00118 -0.01111 -0.00494 109 3PY -0.01416 -0.01372 -0.00009 -0.02246 0.01211 110 3PZ 0.00946 -0.01053 -0.00154 0.02291 0.01097 111 15 H 1S -0.05516 0.21911 -0.06143 -0.12403 -0.23464 112 2S 0.02070 -0.08533 0.01078 -0.27330 -0.53270 113 3PX 0.00677 0.00058 -0.00173 0.00956 0.00510 114 3PY -0.01261 -0.01488 0.00004 -0.00739 0.01863 115 3PZ 0.01619 -0.00875 0.00088 0.01595 0.00423 116 16 H 1S -0.16175 -0.15943 -0.06131 -0.15328 -0.10140 117 2S 0.06203 0.06129 0.01065 -0.42645 0.15968 118 3PX 0.00679 0.01346 -0.00042 0.01389 -0.02417 119 3PY -0.00504 -0.00662 -0.00190 -0.00387 0.01784 120 3PZ 0.01753 -0.01258 0.00000 0.01833 0.00021 121 17 N 1S -0.00001 0.00000 0.03675 0.00001 0.00000 122 2S 0.00002 -0.00005 -0.56940 0.00006 -0.00021 123 2PX 0.00231 0.00061 0.00016 -0.01366 -0.00293 124 2PY 0.00073 -0.00011 0.00025 0.00938 -0.02974 125 2PZ -0.00037 0.00135 -0.00001 -0.02650 -0.00930 126 3S -0.00013 0.00033 2.11970 -0.00028 0.00138 127 3PX -0.01051 -0.00274 -0.00045 -0.21337 -0.06255 128 3PY -0.00346 0.00049 -0.00048 0.16830 -0.48386 129 3PZ 0.00176 -0.00615 0.00001 -0.43416 -0.15608 130 4XX -0.00049 0.00167 -0.04321 -0.00945 0.07144 131 4YY -0.00190 -0.00186 -0.04319 -0.01564 -0.00371 132 4ZZ 0.00238 0.00018 -0.04315 0.02511 -0.06779 133 4XY -0.00139 -0.00131 0.00001 0.07346 0.00814 134 4XZ 0.00153 -0.00176 -0.00004 -0.02005 0.03549 135 4YZ -0.00090 0.00090 -0.00001 -0.04975 -0.03337 46 47 48 49 50 V V V V V Eigenvalues -- 0.44845 0.54821 0.54825 0.54828 0.62475 1 1 C 1S 0.01512 -0.03106 0.02262 0.00064 0.00003 2 2S -0.02096 0.09541 -0.06970 -0.00181 0.00058 3 2PX -0.36157 -0.00798 -0.03853 0.17888 -0.57408 4 2PY -0.00343 0.12016 0.10988 0.00474 0.07599 5 2PZ 0.16371 0.01637 0.10440 0.05750 -0.12036 6 3S -0.43809 -0.69734 0.50876 0.01269 -0.00126 7 3PX 1.00423 -0.09683 0.21278 -0.57569 1.82578 8 3PY 0.00344 -0.65668 -0.15907 -0.00931 -0.24139 9 3PZ -0.44788 0.35689 -0.63612 -0.19381 0.38298 10 4XX -0.00120 0.00826 0.01692 0.03566 -0.03697 11 4YY 0.01191 0.00354 0.05863 -0.00397 0.00895 12 4ZZ -0.01006 -0.10365 -0.00866 -0.02986 0.02814 13 4XY 0.00100 -0.01158 0.01348 0.06971 -0.03104 14 4XZ 0.03977 0.03903 0.00709 -0.04435 0.07144 15 4YZ 0.02737 0.01969 -0.07819 0.01318 -0.01626 16 2 H 1S 0.08276 0.01136 0.21469 -0.22788 -0.01950 17 2S -0.21496 -0.21800 -0.26904 0.43910 -1.00116 18 3PX 0.02301 -0.00778 0.00038 0.00132 0.03302 19 3PY -0.01920 -0.00315 -0.03342 0.02972 -0.03059 20 3PZ 0.01086 0.00483 0.03260 -0.04245 0.03716 21 3 H 1S 0.18606 -0.26291 -0.16672 -0.03931 0.00166 22 2S 0.32371 0.30772 0.45904 0.07925 0.04809 23 3PX 0.01693 0.01423 0.01062 -0.00355 0.03382 24 3PY 0.00220 0.01268 0.01851 0.00380 -0.00387 25 3PZ -0.00191 -0.05328 -0.03444 -0.00948 0.00521 26 4 H 1S 0.21472 -0.02426 0.15268 0.27354 0.01810 27 2S 0.47334 -0.14576 -0.14899 -0.51592 0.95375 28 3PX 0.01595 0.00795 -0.01444 -0.02640 0.05019 29 3PY -0.00019 0.00034 -0.02361 -0.03487 0.01891 30 3PZ -0.01072 0.00171 0.01751 0.04374 -0.01787 31 5 C 1S 0.01433 -0.00246 -0.02596 0.02827 0.00009 32 2S -0.01946 0.00751 0.07937 -0.08696 0.00015 33 2PX -0.35382 -0.04210 0.12148 0.04578 0.41964 34 2PY -0.01950 0.00327 0.08005 0.12492 0.40371 35 2PZ 0.17906 0.18206 0.01921 0.01703 -0.22187 36 3S -0.41864 -0.05555 -0.57999 0.63584 0.00068 37 3PX 0.97815 0.10693 -0.70075 0.18890 -1.33307 38 3PY 0.06142 0.01586 0.01599 -0.70321 -1.28404 39 3PZ -0.50020 -0.59615 -0.14722 0.03764 0.70561 40 4XX -0.02794 -0.02318 0.01740 0.09938 0.07615 41 4YY 0.01706 -0.00857 -0.07632 -0.00378 -0.07386 42 4ZZ 0.01138 0.02444 -0.01776 -0.01195 -0.00203 43 4XY 0.03609 0.02340 0.06559 -0.03041 -0.00232 44 4XZ 0.01503 0.03675 0.00472 0.03620 -0.01919 45 4YZ 0.00971 -0.07577 0.02021 -0.01360 0.02813 46 6 C 1S -0.01119 0.03154 0.02137 0.00494 -0.00019 47 2S 0.01534 -0.09693 -0.06586 -0.01508 0.00186 48 2PX -0.36315 -0.02890 0.01417 0.18398 -0.05131 49 2PY -0.01772 -0.11293 0.10227 -0.01339 -0.01696 50 2PZ 0.16785 0.02133 -0.12195 0.02962 0.00459 51 3S 0.32507 0.70835 0.48091 0.11043 -0.00597 52 3PX 1.01043 0.03144 -0.08871 -0.60415 0.16340 53 3PY 0.05393 0.68087 -0.11594 0.09334 0.05170 54 3PZ -0.46104 0.33040 0.66447 -0.03346 -0.01668 55 4XX 0.01033 -0.01225 0.01656 -0.00562 0.00235 56 4YY -0.01705 0.00490 0.07187 -0.00317 -0.00316 57 4ZZ 0.00624 0.10065 -0.02520 0.02339 0.00048 58 4XY -0.00431 -0.01136 -0.01940 0.07314 -0.00364 59 4XZ -0.03087 -0.03191 0.01206 0.04650 -0.00638 60 4YZ 0.02937 0.03560 0.06527 0.02380 -0.00105 61 7 H 1S 0.07261 0.25042 -0.19000 0.00265 0.01893 62 2S -0.23421 -0.49013 0.20094 0.17069 1.00423 63 3PX 0.00624 -0.03622 0.01886 0.00405 -0.00142 64 3PY 0.02096 0.03802 -0.03215 -0.00303 -0.05184 65 3PZ -0.02362 -0.02178 0.01670 -0.00592 0.02930 66 8 H 1S 0.20786 -0.01668 0.13864 0.28054 -0.02028 67 2S 0.46885 0.01572 -0.43055 -0.35763 -1.05452 68 3PX 0.01748 0.00450 -0.02667 -0.05429 -0.06119 69 3PY -0.00234 -0.00149 0.02155 0.02320 -0.00565 70 3PZ -0.00892 -0.00501 -0.00709 -0.01402 0.00305 71 9 H 1S 0.17904 -0.25546 -0.18014 -0.03237 0.00233 72 2S 0.31888 0.47046 0.18147 0.23749 0.05007 73 3PX 0.01574 0.04152 0.02176 0.00675 -0.02295 74 3PY 0.00535 -0.03983 -0.03164 -0.00776 -0.02482 75 3PZ -0.00549 -0.00116 -0.00349 0.00727 0.01277 76 10 H 1S -0.03024 -0.00741 0.15191 0.27455 0.00110 77 2S 0.32016 0.21098 -0.15696 -0.49122 0.10466 78 3PX 0.02612 -0.00722 -0.00571 -0.00671 0.00343 79 3PY 0.01938 0.00416 -0.02564 -0.03935 0.00441 80 3PZ 0.00930 0.00392 -0.01963 -0.04696 0.00222 81 11 H 1S -0.16552 0.25904 -0.17710 -0.00383 -0.00126 82 2S -0.38291 -0.29714 0.47057 0.03593 -0.05000 83 3PX 0.01813 0.01071 -0.00536 -0.00579 0.00411 84 3PY -0.00187 -0.01790 0.02285 0.00216 0.00001 85 3PZ -0.00901 -0.05164 0.03563 -0.00068 -0.00186 86 12 H 1S -0.16208 0.02842 0.21463 -0.22665 -0.00215 87 2S -0.36810 0.14319 -0.27509 0.46444 -0.05099 88 3PX 0.01696 0.00784 0.01337 -0.01561 0.00292 89 3PY 0.00084 -0.00240 -0.03653 0.03405 -0.00102 90 3PZ -0.01077 0.00135 -0.02584 0.03621 -0.00126 91 13 C 1S -0.01827 0.00197 -0.01812 -0.03389 0.00008 92 2S 0.02523 -0.00596 0.05577 0.10379 0.00022 93 2PX -0.34972 -0.04353 -0.10153 -0.00607 0.20660 94 2PY -0.00169 0.01881 0.12785 -0.10276 -0.46630 95 2PZ 0.17888 0.18292 -0.03329 0.01765 0.33473 96 3S 0.53146 0.04454 -0.40811 -0.75881 -0.00011 97 3PX 0.96270 0.11330 0.57910 0.48838 -0.65744 98 3PY -0.00138 -0.07697 -0.26681 0.60548 1.48209 99 3PZ -0.50077 -0.59608 0.15734 0.03546 -1.06417 100 4XX 0.04069 0.03031 0.01645 -0.10527 -0.04199 101 4YY -0.01912 -0.00695 -0.05181 -0.00350 0.06824 102 4ZZ -0.02225 -0.01749 -0.01826 0.00863 -0.02603 103 4XY 0.02952 0.01280 -0.07788 -0.02621 0.03707 104 4XZ -0.01149 -0.05271 0.01540 -0.03459 -0.04609 105 4YZ 0.01414 -0.06828 -0.01452 -0.00979 -0.01020 106 14 H 1S -0.23169 0.25085 -0.18772 -0.01414 -0.01797 107 2S -0.42494 -0.46834 0.24319 -0.18577 -0.95204 108 3PX 0.01441 0.04824 -0.02996 0.00100 0.01895 109 3PY -0.00421 0.02981 -0.02749 -0.00004 0.04879 110 3PZ -0.00437 -0.00326 0.00335 0.00792 -0.02285 111 15 H 1S -0.12500 -0.25404 -0.17749 -0.04922 -0.00048 112 2S 0.12901 0.49744 0.22468 -0.11826 -0.10656 113 3PX 0.00222 -0.04395 -0.02452 -0.00168 -0.00895 114 3PY -0.01864 -0.03171 -0.02715 -0.00517 0.02961 115 3PZ -0.02333 -0.02019 -0.01246 -0.00953 -0.01779 116 16 H 1S -0.22834 0.02053 0.20472 -0.23825 0.01949 117 2S -0.40902 -0.02597 -0.49961 0.24159 1.05840 118 3PX 0.01089 0.00553 0.04356 -0.04883 -0.05206 119 3PY 0.00303 0.00063 0.01867 -0.00802 0.01656 120 3PZ -0.01068 -0.00499 0.00904 -0.01112 -0.02763 121 17 N 1S 0.00000 0.00000 0.00001 0.00001 -0.00002 122 2S -0.00006 0.00004 -0.00020 -0.00021 -0.00015 123 2PX -0.02773 0.22620 0.01104 -0.74956 -0.00035 124 2PY -0.00157 -0.05420 -0.78063 -0.02786 0.00169 125 2PZ 0.01423 -0.74766 0.05997 -0.22476 0.00128 126 3S 0.00032 -0.00016 0.00022 0.00064 0.00176 127 3PX -0.46194 -0.54781 -0.02558 1.81415 0.00113 128 3PY -0.01216 0.13120 1.88951 0.06662 -0.00501 129 3PZ 0.22157 1.80961 -0.14480 0.54445 -0.00384 130 4XX 0.01978 -0.00179 -0.03865 -0.01384 0.00013 131 4YY -0.00636 0.00405 -0.00141 0.00829 -0.00006 132 4ZZ -0.01344 -0.00223 0.03998 0.00551 -0.00011 133 4XY 0.05602 -0.00755 0.01039 -0.04936 -0.00004 134 4XZ 0.01120 0.00510 -0.02249 -0.00212 0.00006 135 4YZ 0.07240 0.05094 0.00415 -0.00773 -0.00013 51 52 53 54 55 V V V V V Eigenvalues -- 0.62478 0.62483 0.67847 0.67851 0.67856 1 1 C 1S -0.00010 0.00004 -0.00399 -0.00135 -0.00178 2 2S 0.00096 0.00003 0.00372 0.00152 0.00141 3 2PX 0.25015 -0.02641 0.06304 0.11584 0.01543 4 2PY -0.09461 -0.53355 0.04014 -0.03929 -0.10584 5 2PZ 0.01266 -0.35754 0.06693 0.01596 -0.05516 6 3S -0.00278 -0.00042 0.00798 0.00247 0.00438 7 3PX -0.79577 0.08430 -0.02135 -0.03944 -0.00569 8 3PY 0.29929 1.69607 -0.01438 0.01431 0.03309 9 3PZ -0.03941 1.13706 -0.02165 -0.00322 0.01668 10 4XX 0.01746 0.01013 0.06709 -0.02261 -0.12104 11 4YY -0.01330 -0.08169 -0.04652 -0.01208 0.04942 12 4ZZ -0.00430 0.07160 -0.02784 0.03228 0.06834 13 4XY 0.01140 -0.02079 0.08970 0.14465 0.01354 14 4XZ -0.03209 -0.00509 0.04790 0.02913 -0.04131 15 4YZ 0.01048 0.02914 -0.03437 0.05095 0.09116 16 2 H 1S 0.00883 0.00972 -0.15065 -0.48387 -0.29601 17 2S 0.50131 0.51610 0.17663 0.65395 0.39214 18 3PX -0.01488 0.00137 0.00770 -0.01311 -0.03946 19 3PY 0.01796 0.04400 0.03017 0.03193 -0.02821 20 3PZ -0.01640 0.00491 0.02036 0.01364 -0.03238 21 3 H 1S -0.00363 -0.02238 -0.29906 0.10630 0.46887 22 2S -0.15935 -1.22384 0.38067 -0.15786 -0.65402 23 3PX -0.01519 -0.01040 0.04577 0.04942 0.01086 24 3PY 0.00345 0.01700 -0.01866 -0.00012 0.01980 25 3PZ 0.00541 0.06590 -0.00129 0.01505 0.01882 26 4 H 1S -0.00688 0.01310 0.35488 0.34509 -0.21494 27 2S -0.33975 0.70727 -0.51654 -0.48319 0.28029 28 3PX -0.02090 0.01449 -0.02673 0.00924 0.03521 29 3PY -0.00215 0.04766 0.00880 -0.04506 -0.03096 30 3PZ 0.00845 0.00197 -0.00060 -0.02491 -0.01143 31 5 C 1S 0.00001 0.00000 -0.00393 -0.00137 -0.00175 32 2S -0.00025 0.00032 0.00357 0.00140 0.00163 33 2PX 0.10478 -0.07996 -0.08465 -0.04121 -0.05704 34 2PY 0.27877 -0.00019 -0.08468 0.00101 -0.04235 35 2PZ 0.51807 0.28928 -0.05194 0.12251 0.03258 36 3S 0.00097 -0.00055 0.00886 0.00270 0.00366 37 3PX -0.33259 0.25435 0.02889 0.01331 0.01745 38 3PY -0.88620 0.00037 0.03051 -0.00004 0.01556 39 3PZ -1.64651 -0.92053 0.01610 -0.04074 -0.00766 40 4XX 0.01427 -0.01654 -0.09691 0.01516 -0.03891 41 4YY -0.04934 0.00078 -0.03100 -0.01809 -0.02307 42 4ZZ 0.03510 0.01582 0.12079 0.00046 0.05880 43 4XY 0.01465 0.00695 -0.09515 0.02084 -0.03503 44 4XZ 0.06389 0.03325 -0.03484 -0.06673 -0.04875 45 4YZ -0.03329 -0.02279 0.03325 -0.15150 -0.05544 46 6 C 1S 0.00002 0.00000 -0.00401 -0.00146 -0.00180 47 2S -0.00018 0.00010 0.00340 0.00128 0.00161 48 2PX -0.60200 0.21463 0.05610 -0.09436 0.08736 49 2PY 0.12449 0.49309 -0.06920 0.02834 0.08290 50 2PZ -0.19299 -0.35707 0.04099 -0.04563 -0.06220 51 3S 0.00104 0.00000 0.00885 0.00247 0.00372 52 3PX 1.91445 -0.68219 -0.01963 0.03126 -0.02796 53 3PY -0.39529 -1.56752 0.02253 -0.00969 -0.02625 54 3PZ 0.61394 1.13564 -0.01433 0.01589 0.01902 55 4XX 0.02250 -0.01877 -0.04265 -0.01119 0.13409 56 4YY 0.01897 0.08566 0.00520 0.01021 -0.05080 57 4ZZ -0.04139 -0.06687 0.03007 -0.00176 -0.08658 58 4XY -0.04553 0.01327 0.10001 -0.12972 0.03717 59 4XZ -0.07411 0.02719 -0.05956 0.05175 0.03920 60 4YZ -0.00066 0.01736 -0.01750 -0.01262 0.09846 61 7 H 1S -0.00877 -0.00941 0.08869 0.46168 0.26720 62 2S -0.50217 -0.51622 -0.15264 -0.64324 -0.37784 63 3PX -0.01750 -0.00669 -0.02272 0.02592 -0.00610 64 3PY -0.00182 0.01528 -0.03659 0.03170 -0.01416 65 3PZ -0.03821 -0.02466 -0.03516 -0.00275 -0.02860 66 8 H 1S -0.01219 0.00056 -0.52590 -0.06276 -0.27533 67 2S -0.63665 0.04036 0.69280 0.07568 0.36427 68 3PX -0.02851 0.00617 0.02803 -0.00969 0.00444 69 3PY -0.00541 -0.00068 0.02047 0.00572 0.01303 70 3PZ -0.03505 -0.01693 -0.01906 0.05627 0.03446 71 9 H 1S 0.02101 0.00870 0.34362 -0.43163 -0.03355 72 2S 1.13865 0.47666 -0.50079 0.58148 0.03020 73 3PX 0.02465 0.01678 -0.03115 -0.02998 -0.01760 74 3PY -0.04956 -0.01454 -0.02219 -0.03914 -0.01780 75 3PZ -0.03225 -0.01734 0.03564 -0.00530 0.00830 76 10 H 1S 0.01876 -0.01292 0.07663 -0.31553 0.44790 77 2S 0.97655 -0.74897 -0.13522 0.42221 -0.62645 78 3PX 0.04016 -0.01662 0.00756 0.00313 -0.03533 79 3PY 0.01921 -0.04861 -0.02605 0.04096 0.01916 80 3PZ 0.03925 -0.00118 0.02193 -0.02962 -0.02328 81 11 H 1S 0.00309 0.02256 0.23549 -0.12775 -0.49732 82 2S 0.15982 1.22390 -0.35239 0.16560 0.66678 83 3PX 0.03343 -0.02083 0.04570 -0.04233 0.02722 84 3PY -0.00466 -0.00989 0.00508 -0.00179 -0.02422 85 3PZ 0.01695 0.06495 0.00231 -0.00418 0.02707 86 12 H 1S -0.02169 -0.00952 -0.40678 0.40931 0.00681 87 2S -1.13699 -0.47458 0.52853 -0.57166 -0.02218 88 3PX 0.04911 -0.00624 -0.03296 0.00226 0.04188 89 3PY -0.03997 -0.04192 -0.00040 -0.02616 0.04002 90 3PZ -0.01684 0.00892 -0.00134 0.01862 -0.02492 91 13 C 1S 0.00000 0.00000 -0.00395 -0.00137 -0.00177 92 2S -0.00013 0.00001 0.00379 0.00145 0.00155 93 2PX 0.24708 -0.10773 -0.03456 0.01995 -0.04536 94 2PY -0.30922 0.04080 0.11305 0.00970 0.06475 95 2PZ -0.33581 0.42505 -0.05591 -0.09355 0.08510 96 3S 0.00023 -0.00030 0.00799 0.00262 0.00399 97 3PX -0.78566 0.34225 0.01282 -0.00592 0.01523 98 3PY 0.98354 -0.12948 -0.03610 -0.00362 -0.02046 99 3PZ 1.06777 -1.35019 0.02062 0.03120 -0.02935 100 4XX -0.05437 0.02520 0.06175 0.01521 0.02153 101 4YY 0.04371 -0.00474 0.06339 0.01621 0.02049 102 4ZZ 0.01063 -0.02050 -0.13230 -0.03388 -0.04523 103 4XY 0.01970 0.00070 -0.09443 -0.03597 -0.01562 104 4XZ 0.04221 -0.05521 0.04697 -0.01408 0.04959 105 4YZ 0.02316 -0.02368 0.01895 0.11379 -0.13413 106 14 H 1S 0.00683 -0.01299 -0.41832 -0.36711 0.18821 107 2S 0.33889 -0.70707 0.54455 0.49316 -0.27232 108 3PX -0.02531 0.02861 -0.02622 0.01395 -0.02223 109 3PY 0.01025 0.01471 0.02584 -0.03136 0.03757 110 3PZ 0.02072 -0.02678 0.03974 0.00947 0.00577 111 15 H 1S -0.01862 0.01371 -0.13818 0.29307 -0.47711 112 2S -0.97680 0.74721 0.15826 -0.41165 0.64107 113 3PX 0.01323 -0.01456 -0.01417 -0.01771 0.00598 114 3PY 0.04118 -0.02103 0.03594 0.03692 -0.00579 115 3PZ 0.03408 -0.03513 -0.04232 -0.01159 -0.02958 116 16 H 1S 0.01166 -0.00042 0.46234 0.04132 0.24676 117 2S 0.63787 -0.04052 -0.66381 -0.06748 -0.35096 118 3PX -0.03830 0.00786 0.01911 0.00890 -0.00489 119 3PY 0.01158 -0.00199 -0.02234 -0.00352 -0.00845 120 3PZ 0.01364 -0.02466 -0.02028 -0.03463 0.05582 121 17 N 1S 0.00001 -0.00001 0.00119 0.00040 0.00054 122 2S -0.00008 0.00001 -0.02884 -0.01009 -0.01289 123 2PX 0.00001 -0.00022 -0.00032 0.00001 0.00008 124 2PY 0.00034 -0.00006 0.00022 0.00028 -0.00003 125 2PZ -0.00085 -0.00010 -0.00012 0.00015 0.00023 126 3S -0.00017 0.00044 0.01329 0.00497 0.00579 127 3PX 0.00007 0.00075 0.00087 -0.00010 -0.00031 128 3PY -0.00104 0.00010 -0.00026 -0.00053 0.00033 129 3PZ 0.00259 0.00053 0.00050 -0.00005 -0.00076 130 4XX 0.00003 0.00003 -0.00341 -0.00134 -0.00172 131 4YY -0.00007 0.00002 -0.00386 -0.00112 -0.00175 132 4ZZ 0.00001 -0.00004 -0.00365 -0.00139 -0.00138 133 4XY -0.00006 -0.00002 -0.00010 0.00004 0.00001 134 4XZ -0.00002 -0.00009 -0.00023 -0.00002 0.00039 135 4YZ 0.00005 0.00003 0.00005 -0.00005 -0.00004 56 57 58 59 60 V V V V V Eigenvalues -- 0.67966 0.73001 0.73114 0.73118 0.73120 1 1 C 1S 0.04437 -0.01500 0.01989 -0.00018 -0.01086 2 2S -0.04825 -0.99383 -0.22473 0.02783 0.14259 3 2PX 0.05797 0.01297 -0.20154 0.01810 -0.34747 4 2PY 0.10425 0.03465 0.00041 -0.34939 0.04401 5 2PZ -0.15691 -0.07002 -0.03174 -0.22256 -0.08836 6 3S -0.07657 2.37759 -0.32314 -0.04275 0.14234 7 3PX -0.01634 -0.04018 0.03577 -0.01326 0.39092 8 3PY -0.02754 -0.09683 -0.31764 0.32265 0.14096 9 3PZ 0.04007 0.16373 0.51203 0.18290 -0.19418 10 4XX 0.04730 -0.03008 0.04674 -0.13168 -0.00011 11 4YY 0.02799 -0.02889 0.01274 0.11668 0.01552 12 4ZZ 0.00494 -0.03888 -0.08209 0.01786 -0.00092 13 4XY 0.00260 -0.00437 -0.08341 0.01275 -0.09133 14 4XZ 0.01977 0.00201 -0.01190 -0.03710 -0.10760 15 4YZ 0.03775 0.01043 0.07556 0.06457 -0.06354 16 2 H 1S 0.31485 -0.02918 0.28065 -0.17204 0.18111 17 2S -0.10264 -0.55782 -0.47785 0.32651 -0.33465 18 3PX 0.02680 0.01650 0.03684 -0.05040 0.01638 19 3PY -0.01948 -0.01541 -0.01464 -0.02897 -0.02743 20 3PZ 0.00545 0.00288 -0.03812 -0.01697 -0.02406 21 3 H 1S 0.35014 -0.02260 0.14582 0.33744 -0.08195 22 2S -0.15083 -0.56913 -0.23335 -0.59972 0.14092 23 3PX 0.00244 -0.00340 -0.02431 0.00366 -0.05298 24 3PY 0.02394 0.01604 0.03136 0.05854 -0.01169 25 3PZ 0.02686 0.01695 -0.01296 0.00691 -0.00859 26 4 H 1S 0.38951 -0.03830 -0.00747 -0.17393 -0.33173 27 2S -0.20569 -0.53926 0.04383 0.32717 0.59521 28 3PX -0.03136 -0.01792 -0.00196 0.04665 0.02032 29 3PY -0.01835 -0.01131 0.01672 -0.03804 0.02152 30 3PZ -0.01058 -0.00386 -0.00087 0.00613 0.05918 31 5 C 1S 0.04435 -0.01408 -0.01602 0.01134 -0.01247 32 2S -0.04831 -1.00302 0.14044 -0.09000 0.15785 33 2PX 0.13500 0.04581 0.11177 -0.14075 -0.22049 34 2PY -0.13817 -0.06130 0.00681 -0.21576 -0.22712 35 2PZ 0.04078 0.01909 -0.28284 -0.25765 0.13495 36 3S -0.07577 2.36020 0.33583 -0.25466 0.17157 37 3PX -0.03453 -0.15249 0.23800 -0.10896 0.47578 38 3PY 0.03597 0.15244 -0.30532 0.40193 -0.04637 39 3PZ -0.01104 -0.04742 0.34543 0.16439 -0.04326 40 4XX 0.00288 -0.03878 0.00103 -0.06900 0.02302 41 4YY 0.01635 -0.03906 0.03481 -0.07342 -0.06159 42 4ZZ 0.06100 -0.02098 -0.02153 0.13324 0.05439 43 4XY 0.03010 0.01179 -0.07504 -0.01232 -0.10758 44 4XZ -0.01930 -0.00737 0.10844 0.01993 -0.05744 45 4YZ 0.00687 0.00246 0.05690 0.07052 -0.06088 46 6 C 1S 0.04436 -0.01452 -0.00743 -0.02127 0.00452 47 2S -0.04814 -0.99867 0.05328 0.24259 -0.01436 48 2PX -0.01877 -0.01838 -0.12755 -0.03498 -0.39000 49 2PY 0.12085 0.03675 0.28970 -0.10041 -0.11891 50 2PZ 0.15425 0.06797 -0.23685 0.10514 0.02442 51 3S -0.07670 2.36865 0.17681 0.34287 -0.13898 52 3PX 0.00492 0.03339 0.09006 -0.04699 0.36249 53 3PY -0.03128 -0.11812 -0.13135 0.48416 0.03508 54 3PZ -0.03979 -0.16805 0.37361 0.40349 -0.11269 55 4XX 0.05115 -0.03112 0.05598 -0.09387 -0.10152 56 4YY 0.02240 -0.02983 -0.07136 0.05346 0.06087 57 4ZZ 0.00670 -0.03744 0.02081 0.06494 0.03925 58 4XY 0.01255 0.00196 -0.09064 -0.00099 -0.06966 59 4XZ 0.00568 0.00210 0.08359 -0.03701 0.06923 60 4YZ -0.03751 -0.01535 0.06796 0.07592 -0.07899 61 7 H 1S 0.38792 -0.01364 -0.34236 0.02813 0.15407 62 2S -0.20320 -0.58247 0.57543 -0.01502 -0.28972 63 3PX 0.01020 0.00809 -0.05890 -0.01642 0.00623 64 3PY 0.01439 0.01016 -0.00521 -0.03969 -0.01274 65 3PZ -0.03370 -0.02085 0.02433 -0.03029 -0.03370 66 8 H 1S 0.29561 -0.03606 -0.07142 -0.15328 -0.33479 67 2S -0.07688 -0.54341 0.08447 0.31580 0.59545 68 3PX -0.02648 -0.01825 0.00518 0.01966 0.00393 69 3PY -0.01841 -0.01119 0.01280 0.02261 0.06172 70 3PZ -0.00403 -0.00274 -0.04408 -0.03115 0.02267 71 9 H 1S 0.37092 -0.02145 0.08427 0.35686 -0.08521 72 2S -0.17945 -0.56876 -0.19845 -0.60992 0.14388 73 3PX -0.00615 -0.00256 0.01969 0.01939 -0.04440 74 3PY 0.01648 0.01183 0.02505 -0.01051 -0.02823 75 3PZ 0.03291 0.02026 0.00330 0.06262 0.00611 76 10 H 1S 0.37034 -0.03721 -0.05580 -0.21084 -0.30577 77 2S -0.17847 -0.54132 0.07524 0.35042 0.58042 78 3PX -0.03265 -0.01799 -0.00946 0.03788 0.04885 79 3PY -0.01643 -0.01171 0.03860 -0.02047 0.00365 80 3PZ -0.00315 -0.00244 -0.04232 -0.01275 -0.02354 81 11 H 1S 0.35196 -0.01427 -0.32835 -0.02838 0.18499 82 2S -0.15364 -0.58276 0.56904 0.01928 -0.31066 83 3PX 0.01228 0.00480 -0.03544 0.00102 -0.04694 84 3PY 0.02143 0.01568 -0.05477 -0.00932 0.03689 85 3PZ -0.02600 -0.01829 0.00001 -0.00889 -0.01517 86 12 H 1S 0.33204 -0.02869 0.23343 -0.20934 0.20906 87 2S -0.12652 -0.55694 -0.45207 0.34815 -0.35325 88 3PX 0.02559 0.01522 0.04495 -0.03145 -0.01225 89 3PY -0.02100 -0.01553 0.00851 -0.01407 -0.03496 90 3PZ 0.00980 0.00665 0.01933 -0.02860 0.04964 91 13 C 1S 0.04434 -0.01355 0.00238 0.01151 0.02045 92 2S -0.04819 -1.00830 -0.04746 -0.09031 -0.17728 93 2PX -0.17355 -0.06199 -0.06577 0.19704 -0.07128 94 2PY -0.08602 -0.04587 0.22917 -0.24653 0.12322 95 2PZ -0.03814 -0.00622 -0.33443 -0.17988 0.15141 96 3S -0.07569 2.35013 -0.00416 -0.25834 -0.43245 97 3PX 0.04458 0.19703 0.12937 0.10069 0.56322 98 3PY 0.02136 0.12521 -0.16196 0.38008 0.18194 99 3PZ 0.01086 0.03303 0.31198 0.21585 -0.03779 100 4XX 0.00604 -0.04578 0.02175 -0.02348 -0.08320 101 4YY 0.04021 -0.03320 0.09144 -0.07136 0.03783 102 4ZZ 0.03398 -0.02035 -0.11814 0.08580 0.02737 103 4XY -0.04515 -0.01326 -0.07120 -0.02763 -0.08215 104 4XZ -0.00601 -0.00487 -0.03889 -0.09214 0.02035 105 4YZ -0.00699 -0.00382 0.06753 0.07881 -0.07413 106 14 H 1S 0.31366 -0.01265 -0.30990 0.02877 0.21250 107 2S -0.10083 -0.58463 0.55485 -0.01300 -0.32681 108 3PX 0.00289 0.00317 0.01480 0.02038 -0.03816 109 3PY 0.02072 0.01108 0.00318 -0.04329 0.01919 110 3PZ -0.02661 -0.02173 0.05372 -0.02170 -0.02249 111 15 H 1S 0.33271 -0.01982 0.11494 0.35756 -0.02838 112 2S -0.12787 -0.57108 -0.21550 -0.61053 0.11163 113 3PX -0.00932 -0.00506 -0.03391 -0.04649 -0.00384 114 3PY 0.02515 0.01243 0.04485 -0.00429 -0.00600 115 3PZ 0.02288 0.01939 -0.02304 0.04737 -0.00911 116 16 H 1S 0.40792 -0.02770 0.24900 -0.15158 0.23676 117 2S -0.23024 -0.55536 -0.45734 0.31147 -0.37000 118 3PX 0.02575 0.01502 0.01051 0.00050 -0.01370 119 3PY -0.02843 -0.01599 -0.04686 0.02423 -0.04211 120 3PZ 0.00617 0.00501 -0.03960 -0.03552 0.02420 121 17 N 1S -0.01331 0.01116 0.00022 -0.00024 -0.00031 122 2S 0.32387 -0.07929 -0.00163 0.00196 0.00221 123 2PX 0.00014 -0.00911 -0.12013 0.01665 -0.43658 124 2PY 0.00006 -0.01505 0.22316 -0.38691 -0.07583 125 2PZ -0.00004 0.00465 -0.37574 -0.23540 0.09424 126 3S -0.16145 -1.04180 -0.02035 0.02333 0.02873 127 3PX -0.00049 0.02856 0.37481 -0.05125 1.36460 128 3PY -0.00061 0.04720 -0.69770 1.20898 0.23639 129 3PZ 0.00013 -0.01452 1.17393 0.73568 -0.29419 130 4XX 0.04074 -0.02409 0.02398 -0.06083 -0.03129 131 4YY 0.04072 -0.02137 0.01284 0.00486 0.01022 132 4ZZ 0.04074 -0.01885 -0.03810 0.05754 0.02285 133 4XY 0.00002 -0.00074 -0.06124 -0.00525 -0.06687 134 4XZ 0.00003 -0.00158 0.02709 -0.02794 -0.01429 135 4YZ 0.00001 -0.00118 0.05112 0.05536 -0.05305 61 62 63 64 65 V V V V V Eigenvalues -- 0.73825 0.73826 0.77913 0.77915 0.77919 1 1 C 1S -0.00006 -0.00003 -0.00054 0.01165 -0.01273 2 2S 0.00116 0.00074 0.03542 -0.75963 0.83213 3 2PX 0.09871 0.37011 -0.04730 0.07516 -0.08909 4 2PY 0.30455 -0.13549 0.00169 0.14752 -0.21641 5 2PZ 0.22916 0.02160 0.00579 -0.28523 0.27437 6 3S -0.00108 -0.00267 -0.09760 2.11055 -2.31220 7 3PX -0.19853 -0.74897 -0.08351 -0.15110 0.15626 8 3PY -0.61601 0.27437 0.03423 -0.37356 0.29490 9 3PZ -0.46453 -0.04259 -0.03694 0.44435 -0.56448 10 4XX 0.08097 0.00078 0.00570 -0.02438 -0.05092 11 4YY -0.00244 -0.02027 0.00612 0.01955 0.02128 12 4ZZ -0.07847 0.01946 -0.01103 -0.01094 0.04698 13 4XY 0.04534 0.11094 -0.06000 -0.01744 0.00728 14 4XZ 0.03256 -0.01997 -0.01995 -0.00028 -0.03136 15 4YZ -0.06546 0.05150 -0.01909 0.06040 -0.01434 16 2 H 1S 0.08234 -0.38036 0.15484 0.21413 -0.33414 17 2S -0.22557 1.03801 -0.17219 -0.76819 0.96483 18 3PX 0.01466 -0.03645 0.00914 0.02825 -0.04924 19 3PY 0.00452 0.02748 -0.00280 -0.03417 0.02144 20 3PZ 0.00869 0.00146 -0.01447 -0.00143 -0.00542 21 3 H 1S -0.37136 0.11626 -0.03810 0.39113 -0.16422 22 2S 1.01187 -0.31956 0.07159 -0.99038 0.75246 23 3PX 0.00760 0.01292 -0.01633 -0.00381 0.00466 24 3PY -0.03514 0.00963 -0.00271 0.04763 -0.02510 25 3PZ -0.02639 0.01188 -0.00469 0.02682 -0.03518 26 4 H 1S 0.28739 0.26292 -0.15325 0.17616 -0.35689 27 2S -0.78314 -0.71601 0.21599 -0.71966 0.99750 28 3PX -0.03396 -0.02051 0.00243 -0.02974 0.05004 29 3PY -0.00576 -0.02083 0.00702 -0.02752 0.01273 30 3PZ -0.00949 -0.01584 0.01760 -0.01083 0.02042 31 5 C 1S 0.00000 0.00004 0.01528 -0.00803 -0.00020 32 2S 0.00075 -0.00139 -0.99728 0.52572 0.01295 33 2PX -0.21600 0.16060 0.30099 -0.19276 0.00189 34 2PY -0.29067 0.07106 -0.29621 0.11815 -0.00335 35 2PZ -0.15558 -0.35259 0.08723 -0.04443 -0.04546 36 3S -0.00383 0.00244 2.76996 -1.46103 -0.03609 37 3PX 0.43620 -0.32492 -0.60157 0.24554 0.01871 38 3PY 0.58963 -0.14318 0.47730 -0.33053 -0.02206 39 3PZ 0.31484 0.71228 -0.15764 0.08663 -0.08871 40 4XX -0.09216 0.02784 -0.04041 -0.01404 -0.01599 41 4YY 0.02316 0.00461 -0.02440 -0.00952 0.00280 42 4ZZ 0.06896 -0.03253 0.04400 0.03450 0.01345 43 4XY -0.06478 -0.00826 0.03520 -0.05554 -0.01695 44 4XZ -0.04087 0.01791 -0.02750 -0.01450 0.02588 45 4YZ 0.02776 0.11958 0.00921 -0.01760 0.05675 46 6 C 1S 0.00000 0.00000 -0.00210 0.00800 0.01516 47 2S -0.00007 -0.00095 0.13755 -0.52052 -0.99048 48 2PX -0.03707 -0.38876 -0.03526 -0.04176 -0.05023 49 2PY 0.30395 -0.05874 -0.02931 0.10821 0.28069 50 2PZ -0.24664 -0.01416 -0.05865 0.19677 0.31953 51 3S 0.00030 0.00263 -0.38220 1.44599 2.75229 52 3PX 0.07547 0.78765 -0.10184 0.02314 0.09579 53 3PY -0.61600 0.11885 0.07898 -0.31522 -0.44369 54 3PZ 0.50001 0.02916 0.05997 -0.27159 -0.63204 55 4XX 0.06252 -0.03875 -0.01888 -0.03459 0.04450 56 4YY 0.02221 0.01403 0.00951 0.01399 -0.02055 57 4ZZ -0.08472 0.02467 0.01226 0.00979 -0.04457 58 4XY -0.05739 -0.10808 -0.05930 0.01099 -0.00369 59 4XZ 0.04706 -0.02371 0.02324 -0.01465 0.02392 60 4YZ 0.05077 -0.04537 -0.00632 -0.05706 -0.03643 61 7 H 1S 0.08335 -0.38047 0.39239 -0.08119 -0.14550 62 2S -0.22747 1.03547 -1.14869 0.44807 0.19281 63 3PX -0.00207 -0.02121 0.02560 -0.00872 -0.01790 64 3PY -0.00599 -0.02029 0.02013 -0.02368 -0.00420 65 3PZ -0.01646 0.03474 -0.05440 0.01447 0.00090 66 8 H 1S -0.37055 0.11844 0.25812 -0.33758 -0.02971 67 2S 1.01194 -0.32318 -0.97805 0.76910 0.04520 68 3PX 0.03277 -0.00694 -0.04524 0.02215 0.00411 69 3PY 0.03022 -0.01057 -0.03016 0.03690 0.00221 70 3PZ 0.00124 -0.01579 -0.00770 0.00529 -0.01625 71 9 H 1S 0.28670 0.26317 0.37500 -0.12116 0.16193 72 2S -0.78236 -0.71569 -1.12633 0.49761 -0.19570 73 3PX -0.00488 0.00914 -0.00169 -0.00614 0.01465 74 3PY 0.01036 0.02234 0.02582 -0.02596 0.00087 75 3PZ 0.03382 0.02292 0.05669 -0.01668 0.01043 76 10 H 1S 0.08226 -0.37989 -0.19407 0.08008 0.37097 77 2S -0.22507 1.03569 0.33379 -0.44060 -1.11839 78 3PX -0.01353 0.04113 0.01629 -0.01716 -0.05919 79 3PY 0.00677 0.01914 0.00690 -0.02312 -0.01768 80 3PZ -0.00883 -0.00268 -0.01505 0.00035 -0.00378 81 11 H 1S -0.36972 0.11919 -0.06126 0.33630 0.25422 82 2S 1.00932 -0.32376 0.16910 -0.76468 -0.96958 83 3PX -0.01424 -0.01055 -0.01811 0.00613 0.01164 84 3PY -0.03109 0.01142 -0.00559 0.03766 0.03167 85 3PZ 0.02835 -0.01260 0.00186 -0.02015 -0.04275 86 12 H 1S 0.28749 0.26103 0.11409 0.11933 0.39290 87 2S -0.78448 -0.71394 -0.05445 -0.49299 -1.14334 88 3PX 0.03214 0.01585 -0.00355 0.01137 0.05081 89 3PY -0.01203 -0.02367 0.00161 -0.02674 -0.02858 90 3PZ 0.00996 0.01704 0.01485 0.01140 0.02413 91 13 C 1S 0.00005 -0.00004 -0.01264 -0.01154 -0.00222 92 2S -0.00179 -0.00017 0.82455 0.75529 0.14535 93 2PX 0.15172 -0.14000 0.28818 0.29211 0.06470 94 2PY -0.31964 0.12236 0.20338 0.13336 0.02642 95 2PZ 0.17451 0.34689 0.05783 0.06582 -0.03257 96 3S 0.00447 0.00183 -2.29085 -2.09774 -0.40391 97 3PX -0.30664 0.28262 -0.58237 -0.47547 -0.07405 98 3PY 0.64541 -0.24797 -0.26579 -0.35176 -0.06544 99 3PZ -0.35291 -0.70306 -0.11398 -0.07771 -0.10972 100 4XX -0.06557 0.03002 0.04915 0.01641 0.01189 101 4YY -0.00609 -0.00977 0.01958 -0.02395 0.00374 102 4ZZ 0.07160 -0.02028 -0.05160 0.02336 -0.01260 103 4XY 0.08343 0.00116 0.01521 0.06084 -0.00651 104 4XZ -0.04970 -0.00750 0.02841 -0.00261 -0.01481 105 4YZ -0.01425 -0.12167 -0.00498 0.00809 0.06361 106 14 H 1S 0.28849 0.26093 -0.33456 -0.17244 -0.19912 107 2S -0.78624 -0.71382 0.96124 0.71127 0.34511 108 3PX 0.00676 -0.00439 -0.00610 -0.00441 0.01385 109 3PY 0.00713 0.02224 -0.01428 -0.02878 -0.01006 110 3PZ -0.03464 -0.02417 0.05149 0.02963 0.01643 111 15 H 1S 0.08461 -0.37958 -0.35205 -0.21339 0.11006 112 2S -0.22900 1.03527 0.98404 0.76347 -0.04295 113 3PX 0.00103 0.01637 0.01838 0.01268 -0.01469 114 3PY -0.00538 -0.02614 -0.02021 -0.03328 0.00060 115 3PZ 0.01701 -0.03341 -0.04757 -0.02607 -0.00435 116 16 H 1S -0.37132 0.11787 -0.16119 -0.39017 -0.06021 117 2S 1.01055 -0.32133 0.74444 0.98837 0.17190 118 3PX -0.02580 0.00479 -0.03304 -0.02408 -0.00124 119 3PY 0.03614 -0.01063 0.02645 0.04877 0.00704 120 3PZ -0.00311 0.01617 -0.00795 -0.00580 -0.01778 121 17 N 1S 0.00000 0.00001 0.00000 -0.00001 0.00000 122 2S -0.00001 -0.00004 -0.00002 0.00016 0.00004 123 2PX 0.00045 0.00072 -0.08335 -0.02152 0.01203 124 2PY -0.00079 0.00013 0.01947 -0.08356 -0.01448 125 2PZ 0.00059 -0.00024 -0.01486 0.01120 -0.08516 126 3S -0.00005 -0.00050 0.00018 -0.00005 -0.00007 127 3PX -0.00226 -0.00218 0.35952 0.09307 -0.05170 128 3PY 0.00228 -0.00070 -0.08422 0.36027 0.06239 129 3PZ -0.00178 0.00121 0.06419 -0.04824 0.36698 130 4XX 0.05057 -0.07297 0.00153 0.01788 0.00338 131 4YY -0.13663 0.04215 -0.00369 -0.00009 -0.00229 132 4ZZ 0.08604 0.03080 0.00214 -0.01775 -0.00108 133 4XY -0.02119 0.01772 0.02176 0.00034 0.00628 134 4XZ 0.04002 0.12368 -0.00132 0.01025 -0.00129 135 4YZ 0.00350 -0.01312 0.00662 0.00192 -0.02186 66 67 68 69 70 V V V V V Eigenvalues -- 1.03588 1.03591 1.27484 1.27492 1.27510 1 1 C 1S -0.00012 0.00009 -0.00068 -0.09456 0.10142 2 2S -0.00155 0.00127 -0.00888 -1.22748 1.31634 3 2PX -0.07164 0.02293 -0.17779 -0.02963 0.03816 4 2PY 0.02917 0.05875 0.02123 -0.18586 -0.02566 5 2PZ -0.00195 0.04525 -0.03751 0.03843 -0.18676 6 3S 0.00396 -0.00342 0.02394 3.41321 -3.66035 7 3PX -0.03169 0.00837 0.64655 0.17033 -0.20851 8 3PY 0.01296 0.02555 -0.07525 0.81827 -0.05883 9 3PZ -0.00143 0.01974 0.13624 -0.35666 0.91174 10 4XX 0.14966 0.05702 -0.01629 -0.03427 0.04322 11 4YY -0.10630 -0.26762 0.00247 -0.06452 0.01971 12 4ZZ -0.04366 0.21081 0.01288 -0.02900 0.07410 13 4XY 0.01377 -0.06377 -0.01327 -0.00813 -0.00278 14 4XZ -0.25337 0.07641 0.03145 0.00300 -0.00440 15 4YZ 0.05173 0.03536 -0.00643 0.01799 -0.00241 16 2 H 1S 0.07239 0.01295 -0.12024 -0.29777 0.41377 17 2S 0.01574 0.00402 -0.29355 -0.19848 0.44638 18 3PX 0.04684 0.05146 0.04374 0.01377 -0.00172 19 3PY 0.00748 0.06790 0.03058 0.03694 0.01042 20 3PZ -0.07285 0.04396 -0.01586 0.01817 0.05830 21 3 H 1S -0.02592 -0.06907 0.00130 -0.44358 0.27913 22 2S -0.00590 -0.01474 0.00709 -0.55947 0.11484 23 3PX -0.09316 0.01691 0.06327 0.01467 0.00174 24 3PY -0.01801 -0.07432 -0.00737 0.04937 0.01448 25 3PZ -0.00719 0.04349 0.01524 -0.03564 0.00675 26 4 H 1S -0.04752 0.05677 0.11163 -0.29436 0.41768 27 2S -0.01149 0.01225 0.27934 -0.19089 0.45600 28 3PX -0.02821 -0.04508 0.02731 -0.01257 -0.02095 29 3PY 0.04098 0.06745 -0.03909 0.03862 0.01116 30 3PZ 0.07790 -0.04059 0.02928 0.01151 0.05160 31 5 C 1S 0.00008 0.00010 -0.11488 0.07720 0.00801 32 2S 0.00112 0.00123 -1.49139 1.00199 0.10405 33 2PX -0.03332 -0.04060 -0.18931 -0.02058 0.03343 34 2PY -0.01649 -0.05635 0.03026 -0.18599 -0.03507 35 2PZ 0.06812 -0.03372 -0.04083 0.03120 -0.17680 36 3S -0.00306 -0.00329 4.14777 -2.78455 -0.28931 37 3PX -0.01466 -0.01909 0.92653 -0.08390 -0.13778 38 3PY -0.00679 -0.02541 -0.32073 0.81637 0.14271 39 3PZ 0.02903 -0.01463 0.21381 -0.15779 0.63842 40 4XX 0.16512 0.13736 -0.07153 0.01448 0.01416 41 4YY -0.09463 -0.28029 -0.03649 0.06332 0.00721 42 4ZZ -0.07032 0.14317 -0.04727 0.02663 -0.01055 43 4XY -0.03977 -0.01072 0.01188 -0.00987 -0.00743 44 4XZ -0.23446 0.10972 -0.00633 0.00098 -0.02927 45 4YZ 0.08160 -0.00910 0.00155 -0.00710 0.01825 46 6 C 1S 0.00005 -0.00001 0.00417 -0.06405 -0.12292 47 2S 0.00060 -0.00007 0.05419 -0.83136 -1.59536 48 2PX 0.07622 -0.01026 -0.17785 -0.02621 0.03496 49 2PY 0.01404 0.05940 0.02127 -0.18364 -0.04412 50 2PZ 0.00082 -0.04872 -0.03712 0.02193 -0.18883 51 3S -0.00173 0.00015 -0.15159 2.31170 4.43618 52 3PX 0.03314 -0.00574 0.64843 0.07188 -0.16880 53 3PY 0.00658 0.02561 -0.08378 0.77958 0.37424 54 3PZ -0.00023 -0.02118 0.12421 0.06028 0.95682 55 4XX 0.13052 0.06706 0.01167 -0.01817 -0.05120 56 4YY -0.08953 -0.28016 0.00508 -0.06122 -0.03779 57 4ZZ -0.04088 0.21308 -0.01114 -0.00715 -0.07712 58 4XY -0.08585 -0.01161 -0.01827 -0.00175 0.00351 59 4XZ -0.25592 0.06919 -0.03139 -0.00515 0.00548 60 4YZ 0.00431 -0.01640 -0.00067 -0.01312 -0.01099 61 7 H 1S 0.07288 0.01297 -0.45956 0.21065 0.13564 62 2S 0.01603 0.00386 -0.48399 0.08223 0.28968 63 3PX 0.08329 -0.02920 0.05142 0.02851 -0.02082 64 3PY -0.02313 -0.07077 -0.00442 0.03012 0.04386 65 3PZ -0.00866 -0.05807 0.01844 0.01475 0.03174 66 8 H 1S -0.02524 -0.06919 -0.34430 0.39184 0.04648 67 2S -0.00506 -0.01556 -0.19739 0.53042 0.06991 68 3PX -0.02961 -0.01882 0.01189 -0.02534 -0.01846 69 3PY 0.03277 0.07458 0.00723 0.05547 0.01242 70 3PZ 0.08419 -0.04235 0.00081 -0.01764 0.06182 71 9 H 1S -0.04707 0.05705 -0.45461 0.24268 -0.09429 72 2S -0.00970 0.01305 -0.47173 0.16182 -0.27924 73 3PX -0.08824 0.00542 0.05394 0.02918 0.01536 74 3PY -0.02675 -0.06275 -0.00363 0.03949 -0.03177 75 3PZ -0.00496 0.06540 0.00450 -0.01585 0.04043 76 10 H 1S 0.07281 0.01260 0.13111 -0.17270 -0.47631 77 2S 0.01640 0.00189 0.29989 -0.06244 -0.47954 78 3PX -0.04364 -0.03728 0.03672 -0.00434 -0.00398 79 3PY 0.02072 0.07431 -0.04130 0.03740 0.00321 80 3PZ 0.07223 -0.04791 -0.01289 -0.03457 0.04976 81 11 H 1S -0.02533 -0.06929 0.01535 -0.35270 -0.38702 82 2S -0.00574 -0.01493 0.01511 -0.50747 -0.25957 83 3PX 0.08773 -0.03176 0.06358 -0.00052 -0.00191 84 3PY -0.03561 -0.07195 -0.00673 0.05417 0.00046 85 3PZ 0.00883 -0.03913 0.01412 0.02975 0.01601 86 12 H 1S -0.04712 0.05659 -0.10074 -0.17615 -0.48264 87 2S -0.00985 0.01301 -0.27291 -0.07269 -0.49395 88 3PX 0.03500 0.05811 0.03404 0.02681 -0.01598 89 3PY 0.02950 0.05930 0.03289 0.03543 0.00632 90 3PZ -0.08023 0.03648 0.02765 -0.02693 0.04841 91 13 C 1S -0.00002 -0.00019 0.11140 0.08142 0.01349 92 2S -0.00018 -0.00252 1.44611 1.05684 0.17506 93 2PX 0.02889 0.02891 -0.19063 -0.03648 0.03179 94 2PY -0.02702 -0.06165 0.01480 -0.18368 -0.03335 95 2PZ -0.06648 0.03716 -0.04028 0.02678 -0.17905 96 3S 0.00053 0.00675 -4.02055 -2.93989 -0.48663 97 3PX 0.01251 0.01156 0.95952 0.32864 -0.08322 98 3PY -0.01109 -0.02691 0.10292 0.78299 0.13979 99 3PZ -0.03020 0.01654 0.19878 -0.05830 0.65765 100 4XX 0.16551 0.12439 0.07386 0.02405 -0.00864 101 4YY -0.10057 -0.26639 0.03053 0.06166 0.01263 102 4ZZ -0.06500 0.14156 0.04622 0.02432 0.01425 103 4XY -0.03814 -0.07985 0.00213 0.02156 0.00246 104 4XZ -0.24637 0.11441 0.00650 -0.00635 0.02833 105 4YZ -0.02960 0.01484 0.00104 0.00104 0.01299 106 14 H 1S -0.04757 0.05629 0.44428 0.22847 0.15872 107 2S -0.01113 0.01150 0.46556 0.10165 0.31682 108 3PX 0.08110 -0.01856 0.05462 -0.02333 0.01730 109 3PY -0.04385 -0.06386 -0.00915 0.03580 0.04155 110 3PZ 0.00711 -0.06153 0.00414 0.00303 0.04169 111 15 H 1S 0.07282 0.01202 0.44914 0.25949 -0.07260 112 2S 0.01603 0.00151 0.47803 0.17860 -0.25620 113 3PX -0.08631 0.01454 0.05214 -0.00981 -0.03518 114 3PY -0.00495 -0.07156 -0.00694 0.04317 -0.02639 115 3PZ 0.00936 0.06223 0.01952 -0.02477 0.02866 116 16 H 1S -0.02543 -0.06982 0.32667 0.40398 0.06148 117 2S -0.00524 -0.01596 0.17472 0.53677 0.07482 118 3PX 0.03519 0.03382 0.00856 0.03975 -0.00974 119 3PY 0.02100 0.07151 -0.01150 0.04767 0.00849 120 3PZ -0.08605 0.03808 0.00110 -0.00248 0.06327 121 17 N 1S -0.00001 0.00000 0.00000 0.00003 0.00000 122 2S -0.00022 -0.00002 -0.00004 0.00014 0.00001 123 2PX -0.00002 -0.00031 -0.03352 -0.00569 0.00630 124 2PY 0.00010 -0.00007 0.00451 -0.03347 -0.00626 125 2PZ -0.00022 0.00004 -0.00705 0.00524 -0.03319 126 3S 0.00059 0.00001 0.00032 -0.00072 0.00011 127 3PX -0.00018 -0.00046 1.21705 0.19030 -0.22929 128 3PY 0.00013 -0.00024 -0.14805 1.22238 0.22852 129 3PZ -0.00018 0.00007 0.25769 -0.19497 1.21029 130 4XX -0.23996 -0.15156 0.01027 0.05234 0.00991 131 4YY 0.15344 0.42997 -0.00983 0.00129 -0.00637 132 4ZZ 0.08641 -0.27842 -0.00046 -0.05354 -0.00355 133 4XY 0.05909 0.06555 0.06532 -0.00635 0.01547 134 4XZ 0.38901 -0.14521 -0.00076 0.03003 -0.00275 135 4YZ -0.04259 -0.00956 0.01702 0.00434 -0.06585 71 72 73 74 75 V V V V V Eigenvalues -- 1.30284 1.30286 1.30288 1.58819 1.61875 1 1 C 1S -0.00009 -0.00086 -0.00059 0.04714 0.00028 2 2S -0.00088 -0.01118 -0.00774 0.11287 0.24746 3 2PX -0.05254 0.14218 -0.06592 -0.08450 0.01341 4 2PY 0.05052 0.05093 0.12446 -0.18685 0.08110 5 2PZ 0.01771 0.07734 0.06301 0.28493 -0.08744 6 3S 0.00280 0.03031 0.02172 -1.98526 -0.51975 7 3PX 0.20822 -0.56308 0.26216 -0.13321 -0.07462 8 3PY -0.19984 -0.20111 -0.49271 -0.29577 -0.18908 9 3PZ -0.07070 -0.30740 -0.25111 0.45083 0.27678 10 4XX 0.10140 -0.08393 0.19048 0.02030 0.03239 11 4YY -0.13684 -0.17789 -0.34890 0.00958 0.10085 12 4ZZ 0.03535 0.26071 0.15765 -0.00590 -0.15664 13 4XY -0.01195 -0.07626 -0.04950 -0.00643 -0.04578 14 4XZ -0.12039 0.32669 -0.15455 0.00965 0.14268 15 4YZ 0.03821 -0.01360 0.07729 0.02151 0.15179 16 2 H 1S -0.03050 0.03491 -0.05404 0.15657 -0.05336 17 2S -0.13019 0.16279 -0.22629 0.19156 0.05703 18 3PX 0.05584 -0.04694 0.11417 0.01178 -0.06795 19 3PY 0.02784 0.00227 0.07522 -0.01336 -0.03483 20 3PZ -0.07440 0.12743 -0.10603 0.00655 0.05599 21 3 H 1S 0.02205 0.02986 0.05730 0.15701 -0.03856 22 2S 0.09858 0.13882 0.25434 0.19158 0.05520 23 3PX -0.02614 0.03837 -0.06613 -0.00295 0.07140 24 3PY -0.06059 -0.09174 -0.15668 0.00792 0.10239 25 3PZ 0.03618 0.06789 0.09373 0.01738 -0.13327 26 4 H 1S 0.00726 -0.07456 -0.00972 0.15669 -0.04256 27 2S 0.03164 -0.30934 -0.03424 0.19171 0.05641 28 3PX -0.01715 -0.02441 -0.03276 -0.01582 0.05371 29 3PY 0.02128 0.07723 0.05286 -0.01013 0.00215 30 3PZ 0.03439 -0.21427 -0.00257 0.00002 -0.06953 31 5 C 1S -0.00014 0.00004 0.00034 0.04717 -0.00023 32 2S -0.00167 0.00023 0.00433 0.11298 -0.44868 33 2PX 0.09731 -0.05884 0.02016 -0.25739 -0.15011 34 2PY 0.11642 -0.04764 -0.02596 0.22840 0.14926 35 2PZ 0.02208 0.05926 -0.15416 -0.07091 -0.04225 36 3S 0.00551 -0.00177 -0.01196 -1.98706 0.92989 37 3PX -0.38511 0.23231 -0.08042 -0.40734 0.45235 38 3PY -0.46275 0.18992 0.10339 0.36076 -0.40589 39 3PZ -0.08736 -0.23489 0.61117 -0.11174 0.12472 40 4XX -0.23329 0.16677 -0.10745 -0.00133 0.18083 41 4YY 0.38558 -0.16673 -0.06654 0.00489 0.01808 42 4ZZ -0.15245 -0.00004 0.17443 0.02048 -0.15625 43 4XY 0.03126 -0.03310 0.03872 0.02375 -0.35921 44 4XZ -0.04147 -0.13315 0.34615 -0.00739 0.11452 45 4YZ -0.02102 0.05418 -0.09797 0.00647 -0.09396 46 6 C 1S -0.00045 0.00132 0.00022 0.04714 0.00026 47 2S -0.00573 0.01675 0.00287 0.11197 0.24459 48 2PX -0.13543 -0.08536 0.05536 0.04289 -0.02365 49 2PY -0.03186 -0.05270 -0.11929 -0.21672 0.08915 50 2PZ 0.00309 0.03075 0.10361 -0.27337 0.07498 51 3S 0.01590 -0.04709 -0.00815 -1.98317 -0.51285 52 3PX 0.53650 0.33894 -0.21955 0.06743 0.04766 53 3PY 0.12722 0.20639 0.47236 -0.34203 -0.21498 54 3PZ -0.01161 -0.12481 -0.41115 -0.43068 -0.25811 55 4XX -0.15873 -0.13119 -0.05713 0.02175 0.09284 56 4YY 0.12354 0.18340 0.36066 0.00550 0.07042 57 4ZZ 0.03465 -0.05063 -0.30323 -0.00324 -0.18644 58 4XY 0.09829 0.07122 -0.00513 0.00343 0.02330 59 4XZ 0.29390 0.17372 -0.16982 0.00449 -0.01037 60 4YZ -0.00569 0.00194 0.02261 -0.02313 -0.18792 61 7 H 1S 0.02937 -0.03929 0.05273 0.15684 0.08496 62 2S 0.12883 -0.16820 0.22463 0.19214 -0.10157 63 3PX -0.06237 0.10146 -0.16681 0.00119 -0.04013 64 3PY 0.07912 -0.06990 0.04795 0.01210 0.04096 65 3PZ 0.04290 -0.02808 -0.00139 -0.01467 -0.05432 66 8 H 1S -0.06442 0.02830 0.01099 0.15689 0.07807 67 2S -0.27804 0.12263 0.04284 0.19166 -0.09898 68 3PX 0.08334 -0.04503 0.00047 -0.01750 -0.13614 69 3PY -0.18810 0.08525 0.02491 -0.00634 0.10402 70 3PZ 0.03596 0.01982 -0.06204 -0.00376 -0.03639 71 9 H 1S 0.03366 0.01144 -0.05992 0.15674 0.08453 72 2S 0.14741 0.04581 -0.26442 0.19187 -0.10117 73 3PX -0.04315 -0.04281 0.16169 -0.00535 -0.05953 74 3PY 0.08242 -0.00468 -0.06667 0.01355 0.04558 75 3PZ -0.08364 -0.00640 0.09880 0.01246 0.02691 76 10 H 1S 0.05645 0.04684 -0.00128 0.15684 -0.04192 77 2S 0.24893 0.18523 -0.00854 0.19124 0.05552 78 3PX 0.08913 0.07341 0.01619 -0.01451 0.01864 79 3PY -0.07261 -0.07330 -0.04361 -0.01070 0.00936 80 3PZ -0.14742 -0.09035 0.04483 -0.00607 0.08444 81 11 H 1S -0.02505 -0.02755 -0.05911 0.15721 -0.03812 82 2S -0.10152 -0.13589 -0.25694 0.19148 0.05439 83 3PX -0.04559 -0.03767 0.03056 0.00507 0.00913 84 3PY 0.06983 0.09465 0.16641 0.00612 0.11723 85 3PZ 0.02499 0.04046 0.09884 -0.01769 0.13988 86 12 H 1S -0.03654 -0.00442 0.06278 0.15671 -0.05310 87 2S -0.15133 -0.03728 0.26778 0.19148 0.05650 88 3PX -0.01181 -0.01604 -0.05974 0.01313 -0.03777 89 3PY 0.01051 -0.00925 -0.09496 -0.01388 -0.04252 90 3PZ 0.12184 0.04181 -0.16803 0.00037 -0.07643 91 13 C 1S 0.00067 -0.00045 0.00003 0.04715 -0.00008 92 2S 0.00871 -0.00602 0.00050 0.11423 -0.04282 93 2PX 0.08808 0.00218 -0.00930 0.29836 0.00312 94 2PY -0.13780 0.05188 0.01906 0.17450 0.03466 95 2PZ -0.04456 -0.15966 -0.00958 0.05874 -0.00132 96 3S -0.02378 0.01579 -0.00122 -1.98935 0.09335 97 3PX -0.34826 -0.00878 0.03671 0.47436 -0.04506 98 3PY 0.54683 -0.20564 -0.07567 0.27716 -0.04003 99 3PZ 0.17705 0.63367 0.03859 0.09306 -0.00846 100 4XX 0.29149 0.04755 -0.02650 -0.00980 0.10224 101 4YY -0.37310 0.16132 0.05505 0.01188 -0.12618 102 4ZZ 0.08245 -0.20948 -0.02851 0.02184 0.02798 103 4XY -0.11765 0.03786 0.01618 -0.02208 -0.01112 104 4XZ -0.13137 -0.36678 -0.02064 -0.00701 0.02188 105 4YZ -0.01184 -0.04170 -0.00262 -0.00433 0.00635 106 14 H 1S -0.00427 0.06781 0.00697 0.15648 0.01264 107 2S -0.02775 0.30110 0.03033 0.19209 -0.01095 108 3PX 0.01786 0.18479 0.02032 0.00721 -0.03984 109 3PY -0.05940 0.06205 0.00481 0.01109 -0.06972 110 3PZ -0.03596 0.11798 0.01146 -0.01340 -0.05067 111 15 H 1S -0.05535 -0.04249 0.00240 0.15656 0.01326 112 2S -0.24757 -0.17973 0.01070 0.19240 -0.01112 113 3PX -0.16590 -0.14520 0.00117 0.00140 -0.05796 114 3PY -0.07612 0.00386 0.01557 0.01271 -0.06469 115 3PZ 0.05363 -0.01196 -0.01292 0.01396 0.03539 116 16 H 1S 0.06717 -0.03045 -0.00911 0.15659 -0.00353 117 2S 0.28154 -0.12550 -0.04037 0.19183 -0.00831 118 3PX 0.12798 -0.04009 -0.01931 0.01570 0.13804 119 3PY 0.16773 -0.07820 -0.02458 -0.00929 0.12050 120 3PZ -0.00712 -0.07012 0.00316 0.00430 0.02542 121 17 N 1S 0.00004 -0.00008 0.00001 -0.15024 -0.00016 122 2S 0.00057 -0.00128 0.00012 -2.38177 -0.00281 123 2PX -0.00021 0.00005 0.00002 0.00046 0.07898 124 2PY -0.00008 0.00007 -0.00005 -0.00008 -0.17369 125 2PZ -0.00007 0.00041 0.00014 0.00030 0.02776 126 3S -0.00159 0.00353 -0.00031 7.08044 0.00799 127 3PX 0.00466 -0.00053 -0.00047 0.00019 0.16557 128 3PY 0.00350 -0.00341 0.00274 0.00235 -0.39537 129 3PZ 0.00268 -0.01233 -0.00518 0.00050 0.06108 130 4XX 0.00032 -0.00031 0.00022 -0.22858 0.30837 131 4YY 0.00021 -0.00008 -0.00005 -0.22817 0.04805 132 4ZZ -0.00027 -0.00015 -0.00012 -0.22660 -0.35714 133 4XY 0.00033 -0.00033 -0.00012 -0.00094 -0.29470 134 4XZ 0.00001 -0.00023 -0.00005 -0.00036 0.20324 135 4YZ -0.00008 0.00084 0.00016 0.00051 -0.09296 76 77 78 79 80 V V V V V Eigenvalues -- 1.61876 1.61884 1.63903 1.63908 1.69266 1 1 C 1S 0.00021 0.00021 0.00004 -0.00003 0.01334 2 2S 0.38139 0.19005 0.00073 -0.00428 -0.15432 3 2PX 0.04172 0.04554 -0.00086 -0.04425 -0.06899 4 2PY 0.08232 0.05379 0.03787 0.00377 -0.18077 5 2PZ -0.15870 -0.06272 0.02419 -0.00755 0.20240 6 3S -0.79369 -0.39715 -0.00074 0.00413 -0.94362 7 3PX -0.12597 -0.07180 -0.00519 -0.11250 -0.06508 8 3PY -0.27474 -0.14371 0.09769 0.01566 -0.47999 9 3PZ 0.43300 0.20938 0.06314 -0.02749 -0.14724 10 4XX 0.16061 0.10184 -0.16013 -0.03444 0.14709 11 4YY -0.06203 0.04618 0.14667 -0.01960 -0.26013 12 4ZZ -0.13484 -0.16599 0.01344 0.05446 0.15589 13 4XY -0.09757 -0.01604 0.01323 0.14581 -0.00191 14 4XZ 0.13043 -0.03399 -0.04520 0.12430 0.01519 15 4YZ 0.28813 0.14192 0.07965 0.02109 -0.13502 16 2 H 1S -0.06669 -0.02960 0.09918 0.18035 -0.00708 17 2S 0.08474 0.04185 -0.04861 -0.08968 0.05942 18 3PX 0.03254 0.02388 -0.05118 -0.06761 0.06635 19 3PY 0.09868 0.04241 -0.06921 -0.08661 0.05852 20 3PZ -0.08087 -0.14222 0.07668 0.17781 0.01121 21 3 H 1S -0.07694 -0.02937 -0.20484 -0.00482 0.22413 22 2S 0.08705 0.04167 0.10219 0.00176 0.23026 23 3PX 0.00301 -0.02528 0.05411 0.02968 -0.02634 24 3PY -0.05129 0.05923 0.15139 0.00147 -0.05778 25 3PZ -0.00757 -0.09336 -0.17310 0.00241 0.13060 26 4 H 1S -0.06660 -0.04499 0.10607 -0.17461 -0.03745 27 2S 0.08609 0.04522 -0.05370 0.08718 0.03589 28 3PX 0.02993 0.00591 -0.00278 0.03357 -0.04332 29 3PY 0.10933 -0.03854 -0.07880 0.08471 0.07580 30 3PZ -0.11356 0.11684 0.09875 -0.17992 -0.03877 31 5 C 1S -0.00008 0.00035 0.00009 0.00001 0.00054 32 2S -0.02288 0.20332 0.00472 0.00074 -0.00664 33 2PX -0.00333 0.08751 -0.02728 -0.01024 -0.00227 34 2PY 0.00299 -0.04207 -0.03538 0.00121 -0.00292 35 2PZ -0.03027 0.01888 -0.00539 0.04385 -0.05866 36 3S 0.04920 -0.43228 -0.00891 0.00021 -0.03904 37 3PX 0.02215 -0.21404 -0.08022 -0.02665 0.06961 38 3PY -0.01868 0.17680 -0.08766 0.00526 -0.12110 39 3PZ 0.01754 -0.05575 -0.01609 0.11234 -0.67397 40 4XX 0.04444 0.01514 0.03463 -0.05767 0.13211 41 4YY 0.02115 -0.14921 0.12714 0.01391 0.05367 42 4ZZ -0.06348 0.11490 -0.16219 0.04369 -0.18399 43 4XY -0.03261 0.15018 0.09740 -0.01801 0.02203 44 4XZ -0.10627 -0.05242 0.04517 0.14301 -0.33809 45 4YZ 0.03293 0.05714 0.00055 0.12534 -0.10587 46 6 C 1S -0.00036 0.00017 0.00003 0.00000 -0.01677 47 2S -0.41730 0.09501 0.00015 0.00196 0.19437 48 2PX 0.02498 0.02177 0.00856 0.04371 -0.04147 49 2PY -0.11049 0.03555 0.03513 -0.00272 0.23499 50 2PZ -0.16421 0.03248 -0.02665 0.01031 0.25524 51 3S 0.87236 -0.20204 -0.00101 -0.00326 1.18522 52 3PX -0.06919 0.00645 0.01931 0.11516 -0.00924 53 3PY 0.35228 -0.08694 0.09081 -0.00816 0.35843 54 3PZ 0.45389 -0.10072 -0.06950 0.02168 -0.04123 55 4XX -0.19798 -0.01604 -0.15237 -0.08048 -0.05172 56 4YY 0.10927 0.04535 0.13086 0.02481 0.12997 57 4ZZ 0.12830 -0.03824 0.02153 0.05546 -0.13219 58 4XY -0.04791 0.05078 0.05446 -0.12330 0.06807 59 4XZ -0.07039 0.12046 -0.06271 0.12698 -0.02692 60 4YZ 0.33699 -0.07422 -0.07688 -0.04646 -0.15877 61 7 H 1S 0.01280 -0.03032 0.09867 0.17949 -0.17857 62 2S -0.00725 0.04599 -0.04765 -0.09027 -0.12894 63 3PX 0.12988 0.08948 -0.07819 -0.17173 0.13974 64 3PY -0.05262 -0.11942 0.08496 0.11493 -0.03814 65 3PZ 0.02231 -0.00281 0.00462 -0.02752 0.06921 66 8 H 1S 0.00528 -0.04445 -0.20621 -0.00435 -0.03808 67 2S -0.00522 0.04752 0.10207 0.00264 -0.02543 68 3PX -0.00660 -0.05336 0.15149 0.01015 -0.00443 69 3PY -0.00999 0.10866 -0.17646 -0.00580 -0.01537 70 3PZ 0.05960 -0.01101 0.04460 -0.02752 0.12032 71 9 H 1S -0.00631 -0.03397 0.10705 -0.17509 0.22388 72 2S -0.00336 0.04646 -0.05196 0.08727 0.16802 73 3PX -0.13973 0.04614 -0.07435 0.16051 -0.15519 74 3PY 0.07693 -0.10176 0.08755 -0.10921 0.08588 75 3PZ -0.05290 0.04236 -0.04943 0.05886 -0.02149 76 10 H 1S 0.07585 -0.02745 0.09757 0.18023 -0.03910 77 2S -0.09436 0.02361 -0.04945 -0.08895 -0.10885 78 3PX 0.00630 0.05812 0.03606 0.04731 0.04787 79 3PY -0.10619 -0.07713 -0.08324 -0.10754 -0.03224 80 3PZ -0.07886 -0.12048 -0.07358 -0.17092 0.02014 81 11 H 1S 0.08140 -0.01009 -0.20468 -0.00585 -0.17881 82 2S -0.09534 0.02063 0.10244 0.00226 -0.21294 83 3PX 0.01573 -0.05972 -0.02140 -0.02887 -0.01044 84 3PY 0.03231 0.07729 0.16909 0.00643 0.03664 85 3PZ -0.02938 0.06140 0.16344 -0.00266 0.09725 86 12 H 1S 0.07148 -0.01367 0.10734 -0.17511 -0.00809 87 2S -0.09351 0.02116 -0.05277 0.08764 -0.08698 88 3PX 0.01255 -0.03702 -0.01386 -0.01466 -0.04755 89 3PY -0.11705 0.03086 -0.08254 0.10133 -0.03073 90 3PZ -0.10481 0.11258 -0.09231 0.17534 -0.02717 91 13 C 1S -0.00004 -0.00029 0.00001 -0.00001 0.00287 92 2S 0.05821 -0.48736 -0.00524 0.00152 -0.03348 93 2PX -0.01810 0.20083 0.02414 0.00949 0.06558 94 2PY -0.01571 0.11405 -0.03728 -0.00377 0.02247 95 2PZ -0.03301 0.03619 0.00857 -0.04379 -0.04429 96 3S -0.11661 1.01272 0.00344 -0.00024 -0.20145 97 3PX 0.06554 -0.57435 0.05154 0.02809 0.20590 98 3PY 0.03975 -0.33555 -0.10282 -0.00695 -0.07047 99 3PZ 0.02310 -0.11129 0.02062 -0.11550 -0.64552 100 4XX -0.08317 0.27707 0.00927 -0.04788 -0.12416 101 4YY 0.00615 -0.03385 0.15398 -0.01059 0.01773 102 4ZZ 0.07146 -0.19703 -0.16268 0.05830 0.11570 103 4XY -0.03850 0.34741 -0.06044 0.03849 0.07311 104 4XZ 0.10444 0.12837 0.04779 0.11303 0.32820 105 4YZ 0.00935 0.06968 -0.02975 -0.14962 -0.16155 106 14 H 1S -0.00272 0.08960 0.10744 -0.17637 -0.17728 107 2S 0.01128 -0.10866 -0.05320 0.08654 -0.11855 108 3PX -0.15648 0.08028 0.09238 -0.17926 -0.15958 109 3PY -0.04775 0.06933 0.07437 -0.07732 -0.01672 110 3PZ -0.04393 -0.01045 0.04455 -0.05296 -0.00899 111 15 H 1S -0.01879 0.08782 0.09862 0.18047 0.22352 112 2S 0.01386 -0.10911 -0.04931 -0.08938 0.17988 113 3PX 0.14080 0.10551 0.09474 0.19074 0.15717 114 3PY 0.02904 0.08104 0.06785 0.07847 0.04854 115 3PZ 0.01375 0.04146 -0.00860 0.02175 0.06023 116 16 H 1S -0.01136 0.09101 -0.20457 -0.00463 -0.00732 117 2S 0.01274 -0.11074 0.10200 0.00262 0.00794 118 3PX -0.02561 0.09780 -0.18375 -0.01100 -0.03387 119 3PY 0.00020 0.02011 -0.14460 -0.00193 -0.00542 120 3PZ 0.05489 0.02836 -0.03497 0.02759 0.11293 121 17 N 1S 0.00022 -0.00036 -0.00014 0.00000 0.00002 122 2S 0.00341 -0.00572 -0.00217 0.00028 0.00033 123 2PX -0.02172 -0.17432 -0.00329 0.00103 0.07590 124 2PY 0.02035 -0.08038 -0.00067 0.00148 -0.11838 125 2PZ 0.19002 -0.01147 -0.00039 -0.00203 -0.57049 126 3S -0.01009 0.01662 0.00653 -0.00056 -0.00103 127 3PX -0.05365 -0.39758 0.00362 -0.00142 -0.29528 128 3PY 0.04413 -0.17424 0.00328 -0.00385 0.45872 129 3PZ 0.42876 -0.03141 -0.00052 0.00201 2.21388 130 4XX -0.05721 0.28433 -0.31583 -0.25692 0.02407 131 4YY 0.05675 -0.07115 0.65410 0.00993 -0.01328 132 4ZZ 0.00144 -0.21484 -0.33885 0.24702 -0.01071 133 4XY -0.16283 0.40267 0.12048 0.05029 0.03666 134 4XZ 0.04496 0.12231 -0.01755 0.59470 -0.00577 135 4YZ 0.50377 0.14649 -0.03160 -0.05646 -0.12654 81 82 83 84 85 V V V V V Eigenvalues -- 1.69278 1.69287 1.82217 1.82224 1.82230 1 1 C 1S -0.01286 -0.00290 0.00002 -0.00005 0.00000 2 2S 0.14813 0.03651 0.00014 0.00076 -0.00019 3 2PX 0.07389 -0.04006 -0.04038 0.03622 -0.03822 4 2PY 0.10632 0.03552 -0.02080 0.01518 0.05179 5 2PZ -0.23659 -0.06482 -0.02578 0.01993 0.02265 6 3S 0.90804 0.20238 -0.00017 0.00100 0.00010 7 3PX 0.15574 -0.64964 0.21443 -0.19163 0.20199 8 3PY -0.34590 0.04824 0.11018 -0.07824 -0.27523 9 3PZ -0.36069 -0.19885 0.13622 -0.10869 -0.12032 10 4XX 0.24644 -0.09300 -0.07531 0.05747 0.11220 11 4YY -0.27185 -0.04631 0.03896 -0.03189 -0.02094 12 4ZZ -0.01581 0.12949 0.03637 -0.02597 -0.09122 13 4XY -0.08911 0.14819 -0.12298 0.10841 -0.09695 14 4XZ 0.02054 0.34418 -0.04476 0.03635 0.03290 15 4YZ 0.03747 0.01932 0.02510 -0.01405 -0.12308 16 2 H 1S -0.17128 0.18160 -0.05772 0.05664 -0.15363 17 2S -0.18933 0.12148 -0.03200 0.03167 -0.08625 18 3PX 0.03419 -0.01524 -0.18002 -0.10460 -0.07389 19 3PY 0.11081 -0.03069 -0.21457 -0.22106 0.05116 20 3PZ -0.04373 0.15899 -0.19039 -0.17937 0.02110 21 3 H 1S 0.11101 -0.00012 -0.07494 0.05508 0.14651 22 2S 0.02040 -0.01464 -0.04200 0.03132 0.08177 23 3PX -0.04395 0.11265 0.23605 0.36871 -0.02075 24 3PY -0.08462 -0.01949 -0.06178 -0.00633 0.07863 25 3PZ 0.07686 0.02881 0.03427 0.10192 0.03613 26 4 H 1S -0.11271 -0.22142 0.13256 -0.11197 0.00700 27 2S -0.14392 -0.17651 0.07386 -0.06271 0.00437 28 3PX -0.00974 0.06990 -0.21110 -0.12594 -0.05071 29 3PY 0.10229 0.04771 0.19672 0.28352 0.06859 30 3PZ -0.00644 -0.15285 0.05771 0.15556 0.02952 31 5 C 1S 0.01278 -0.01365 -0.00003 0.00000 -0.00004 32 2S -0.15013 0.15586 -0.00015 -0.00031 -0.00015 33 2PX -0.22379 0.18064 0.03720 0.00458 0.02758 34 2PY 0.14279 -0.21262 0.04637 0.01737 0.01468 35 2PZ -0.04990 0.05825 0.01521 0.03867 -0.05222 36 3S -0.90294 0.96758 0.00067 0.00016 0.00086 37 3PX -0.44383 -0.20080 -0.19715 -0.02538 -0.14592 38 3PY -0.27359 -0.45276 -0.24673 -0.09207 -0.07843 39 3PZ 0.01702 0.04685 -0.08103 -0.20474 0.27694 40 4XX -0.03068 -0.12052 0.11455 0.04855 0.02561 41 4YY 0.28681 0.21324 0.01378 -0.00396 0.02048 42 4ZZ -0.21466 -0.13627 -0.12846 -0.04451 -0.04620 43 4XY 0.00020 0.18957 0.09650 0.05200 0.00259 44 4XZ 0.11466 0.03496 0.05388 -0.00852 0.06714 45 4YZ -0.01731 0.03108 -0.01357 -0.09963 0.15824 46 6 C 1S -0.00839 0.00006 -0.00004 0.00002 0.00000 47 2S 0.09635 0.00061 -0.00006 -0.00018 0.00004 48 2PX -0.02373 -0.05697 -0.02017 -0.06466 -0.00293 49 2PY 0.06647 -0.00241 0.02588 -0.01158 -0.04574 50 2PZ 0.16682 -0.00750 -0.02320 -0.00123 0.03594 51 3S 0.59267 -0.00436 0.00170 -0.00059 0.00039 52 3PX -0.04142 -0.68268 0.10640 0.34295 0.01555 53 3PY -0.42585 -0.02738 -0.13601 0.05972 0.24345 54 3PZ 0.45405 -0.08711 0.12487 0.00613 -0.19036 55 4XX 0.23884 0.20627 0.04115 -0.08606 -0.10904 56 4YY -0.33264 -0.07848 0.00148 0.03516 0.01656 57 4ZZ 0.06698 -0.12782 -0.04276 0.05100 0.09252 58 4XY -0.08741 0.08930 -0.09242 -0.15446 0.06173 59 4XZ 0.11476 -0.32412 0.04866 0.00417 -0.07342 60 4YZ 0.00810 0.07491 0.02436 -0.07506 -0.07784 61 7 H 1S 0.17171 0.03837 0.05709 -0.05721 0.15314 62 2S 0.18786 -0.03713 0.03206 -0.03136 0.08583 63 3PX -0.03505 -0.03178 0.13301 -0.15827 -0.04079 64 3PY 0.11949 0.07508 0.18267 -0.22056 -0.11730 65 3PZ -0.00130 0.04652 0.12087 -0.15302 -0.19080 66 8 H 1S -0.11035 -0.22023 -0.15457 -0.05127 -0.05959 67 2S -0.02088 -0.23049 -0.08660 -0.02918 -0.03332 68 3PX 0.07182 0.11922 0.09420 -0.06805 -0.01096 69 3PY -0.09835 -0.07291 0.06431 0.04467 0.03605 70 3PZ 0.00348 0.01942 -0.17191 0.37965 0.14130 71 9 H 1S 0.11127 -0.00132 0.09684 0.10844 -0.09403 72 2S 0.14436 -0.06599 0.05440 0.06037 -0.05266 73 3PX 0.01687 0.02358 -0.08539 0.24395 0.15713 74 3PY 0.09856 0.05675 -0.06979 0.24169 0.13776 75 3PZ -0.02235 -0.06075 0.10927 -0.07805 -0.15000 76 10 H 1S -0.11144 -0.22078 0.02193 0.16416 0.05254 77 2S -0.12315 -0.16293 0.01225 0.09180 0.02900 78 3PX -0.02428 -0.01202 -0.13427 -0.05953 -0.08268 79 3PY 0.11800 0.07488 0.28736 -0.10479 0.11857 80 3PZ -0.01124 0.16067 -0.24734 0.08471 -0.10337 81 11 H 1S 0.17069 0.03983 0.07526 -0.05549 -0.14624 82 2S 0.08594 0.02874 0.04196 -0.03096 -0.08192 83 3PX -0.00234 0.11765 0.33150 -0.18879 0.21718 84 3PY -0.10887 -0.03006 0.00656 -0.01036 -0.09440 85 3PZ -0.11198 0.00315 0.05177 -0.02527 0.09935 86 12 H 1S -0.17201 0.18145 -0.09759 -0.10869 0.09375 87 2S -0.16698 0.13564 -0.05467 -0.06077 0.05268 88 3PX 0.03111 0.06542 -0.27417 0.00076 -0.14612 89 3PY 0.12909 -0.03827 -0.19581 0.07160 -0.19951 90 3PZ 0.04942 -0.14196 0.10576 -0.06357 0.14108 91 13 C 1S 0.00830 0.01651 0.00000 0.00003 0.00001 92 2S -0.09433 -0.19271 -0.00053 -0.00032 0.00005 93 2PX 0.16855 0.27875 0.02347 0.02381 0.01331 94 2PY 0.04192 0.19476 -0.05114 -0.02076 -0.02063 95 2PZ 0.04470 0.05883 0.03357 -0.05763 -0.00632 96 3S -0.59073 -1.16748 0.00035 -0.00041 -0.00036 97 3PX 0.34883 -0.00647 -0.12342 -0.12510 -0.07047 98 3PY -0.47413 0.37053 0.27185 0.11076 0.10978 99 3PZ 0.20751 0.04720 -0.17846 0.30701 0.03341 100 4XX -0.02522 0.16759 -0.07940 -0.02060 -0.02874 101 4YY 0.34154 -0.17748 -0.05474 0.00002 -0.01597 102 4ZZ -0.28993 0.06318 0.13428 0.02078 0.04473 103 4XY 0.02885 0.11214 0.11812 -0.00638 0.03214 104 4XZ 0.01343 -0.01672 -0.05813 -0.03174 -0.02552 105 4YZ -0.00585 0.05799 -0.03573 0.18805 0.04200 106 14 H 1S 0.17054 0.03907 -0.13211 0.11152 -0.00707 107 2S 0.16747 0.10921 -0.07391 0.06291 -0.00420 108 3PX 0.05246 0.01826 -0.03231 -0.04095 0.23061 109 3PY 0.12537 -0.03362 0.03443 0.07250 -0.34301 110 3PZ 0.03550 -0.05065 0.10087 -0.03880 -0.15167 111 15 H 1S 0.11193 0.00020 -0.02229 -0.16345 -0.05195 112 2S 0.12275 0.07966 -0.01258 -0.09189 -0.02898 113 3PX 0.02096 -0.03556 0.06354 0.07886 -0.10435 114 3PY 0.11290 -0.03433 -0.14266 -0.11530 0.27495 115 3PZ -0.03950 0.04509 0.10735 -0.00985 -0.27009 116 16 H 1S -0.17081 0.18352 0.15402 0.05213 0.05895 117 2S -0.08635 0.21353 0.08615 0.02881 0.03325 118 3PX -0.11743 0.10550 0.05762 0.05224 -0.07539 119 3PY -0.09432 0.02519 -0.08788 -0.03749 -0.01107 120 3PZ -0.03935 0.01113 -0.07981 -0.17127 0.39740 121 17 N 1S 0.00015 -0.00005 -0.00009 0.00000 -0.00004 122 2S 0.00223 -0.00037 0.00118 0.00006 0.00048 123 2PX 0.00671 -0.58252 -0.00023 -0.00028 -0.00007 124 2PY -0.57502 -0.02232 -0.00020 -0.00044 0.00008 125 2PZ 0.12017 -0.07279 -0.00024 0.00063 -0.00014 126 3S -0.00691 0.00168 -0.00092 -0.00014 -0.00032 127 3PX -0.02285 2.26165 0.00039 0.00091 0.00024 128 3PY 2.23255 0.08196 0.00117 0.00122 0.00008 129 3PZ -0.46557 0.28480 0.00095 -0.00225 0.00077 130 4XX 0.09644 0.03834 -0.00008 0.00008 -0.00006 131 4YY 0.00521 -0.02234 -0.00007 0.00005 -0.00003 132 4ZZ -0.10104 -0.01618 -0.00021 -0.00013 -0.00006 133 4XY -0.03466 0.12068 0.00016 0.00001 0.00003 134 4XZ 0.06079 0.01006 0.00001 0.00018 -0.00004 135 4YZ 0.00476 0.04191 -0.00004 0.00017 0.00004 86 87 88 89 90 V V V V V Eigenvalues -- 1.83658 1.86846 1.86855 1.86859 1.90599 1 1 C 1S 0.00002 0.01962 -0.01657 0.00400 0.01771 2 2S -0.00006 -0.02212 0.01855 -0.00482 0.04382 3 2PX 0.00003 -0.00436 -0.00045 -0.12105 -0.03132 4 2PY -0.00036 -0.10438 -0.04548 0.01154 -0.07140 5 2PZ 0.00026 0.01417 -0.10111 -0.01131 0.10902 6 3S -0.00131 -0.36966 0.31380 -0.07438 -0.97661 7 3PX -0.00043 -0.06187 0.06161 0.25840 -0.16095 8 3PY -0.00002 0.07881 0.23586 -0.05811 -0.34589 9 3PZ -0.00031 0.20831 0.02423 0.07404 0.52731 10 4XX -0.00030 -0.14854 -0.16514 -0.09618 0.18008 11 4YY -0.00058 -0.03990 -0.07543 0.07400 0.01710 12 4ZZ 0.00101 0.28022 0.16324 0.04101 -0.25303 13 4XY 0.00037 0.02334 -0.11514 -0.36921 -0.10424 14 4XZ -0.00041 -0.12432 -0.04318 0.10005 0.16299 15 4YZ 0.00044 0.09008 0.25017 -0.13775 0.35998 16 2 H 1S 0.00074 0.17690 0.02874 -0.26805 -0.04022 17 2S 0.00007 -0.03244 0.02057 0.00490 0.09769 18 3PX 0.12969 0.07978 0.00393 -0.22497 0.01215 19 3PY 0.19804 -0.07407 -0.06924 0.02732 0.08236 20 3PZ 0.16789 -0.08043 -0.06586 0.05827 -0.10736 21 3 H 1S -0.00060 -0.14920 -0.28324 0.03522 -0.04250 22 2S 0.00069 -0.02028 0.03240 -0.00711 0.09733 23 3PX -0.28145 0.00113 -0.02795 -0.10858 0.03525 24 3PY 0.02611 -0.14876 -0.20799 0.03397 0.05061 25 3PZ -0.06580 -0.02648 -0.04506 -0.02112 -0.12108 26 4 H 1S 0.00000 0.13862 0.11446 0.26688 -0.04470 27 2S 0.00009 -0.03129 0.01692 -0.01564 0.09705 28 3PX 0.15241 -0.02394 -0.04385 -0.17750 0.05246 29 3PY -0.22531 -0.06262 -0.06409 0.02427 0.08009 30 3PZ -0.10258 -0.08968 -0.10998 -0.13792 -0.09616 31 5 C 1S 0.00004 0.00290 0.01144 -0.02314 0.01775 32 2S -0.00019 -0.00335 -0.01253 0.02606 0.04361 33 2PX -0.00037 0.01666 -0.10201 0.02571 -0.09927 34 2PY 0.00012 -0.00333 -0.05694 -0.09441 0.08618 35 2PZ -0.00013 -0.12087 -0.00976 0.00048 -0.02712 36 3S -0.00112 -0.05431 -0.21639 0.43635 -0.97708 37 3PX 0.00027 -0.06929 0.10409 0.19671 -0.47253 38 3PY 0.00012 0.03567 0.24070 -0.01422 0.42846 39 3PZ -0.00093 0.26324 -0.01233 0.06898 -0.13105 40 4XX -0.00006 0.02107 -0.27917 -0.23241 -0.16732 41 4YY 0.00042 0.04984 0.15238 0.01353 -0.08333 42 4ZZ -0.00012 -0.05727 0.18023 0.11057 0.19507 43 4XY -0.00071 -0.11590 -0.20816 0.02284 0.39414 44 4XZ -0.00059 -0.05526 -0.10771 -0.10366 -0.12428 45 4YZ 0.00025 0.39604 -0.08009 0.04859 0.10863 46 6 C 1S -0.00007 -0.02250 -0.01301 0.00046 0.01770 47 2S 0.00057 0.02530 0.01459 -0.00076 0.04385 48 2PX -0.00012 0.01147 -0.04612 -0.11264 0.01684 49 2PY 0.00052 0.09493 -0.05203 0.02665 -0.08274 50 2PZ 0.00062 0.02701 0.09230 -0.04088 -0.10404 51 3S 0.00217 0.42426 0.24632 -0.00809 -0.97637 52 3PX 0.00043 -0.06712 0.07992 0.25450 0.07690 53 3PY 0.00016 -0.00543 0.23871 -0.06490 -0.40062 54 3PZ 0.00033 0.20347 -0.05470 0.08732 -0.50700 55 4XX 0.00002 0.12655 -0.15597 0.00532 0.21107 56 4YY -0.00017 0.01577 -0.12649 0.08773 -0.05260 57 4ZZ -0.00030 -0.24749 0.22177 -0.09078 -0.21436 58 4XY -0.00001 0.01617 -0.00407 -0.40355 0.06399 59 4XZ 0.00024 0.11203 -0.14670 -0.06535 0.07860 60 4YZ -0.00041 -0.00381 -0.24514 -0.04595 -0.39885 61 7 H 1S 0.00001 0.27136 -0.13037 -0.11268 -0.04462 62 2S -0.00025 -0.01458 -0.00982 0.03456 0.09695 63 3PX -0.12985 0.14049 -0.13062 -0.06892 0.08435 64 3PY -0.19898 -0.02713 -0.06433 -0.03772 -0.09596 65 3PZ -0.16872 -0.18071 0.03321 0.01288 0.04622 66 8 H 1S 0.00049 0.01996 0.31311 0.07428 -0.03832 67 2S 0.00002 -0.00468 -0.02697 0.02756 0.09769 68 3PX -0.06459 0.02085 -0.08031 -0.02723 0.11226 69 3PY 0.01474 -0.01778 -0.23206 -0.08959 -0.07043 70 3PZ 0.28338 -0.11025 0.00266 -0.01093 0.02930 71 9 H 1S -0.00013 -0.26663 -0.08580 -0.15797 -0.04416 72 2S 0.00045 0.00661 -0.01152 0.03661 0.09693 73 3PX 0.19408 -0.05449 -0.09763 -0.06575 0.09362 74 3PY 0.18364 0.00028 -0.07189 -0.03970 -0.09820 75 3PZ -0.11551 -0.22609 -0.04160 -0.07561 0.00501 76 10 H 1S 0.00004 -0.16010 0.13963 0.24140 -0.04370 77 2S -0.00014 0.03584 0.01125 -0.00997 0.09718 78 3PX -0.08789 0.08171 -0.10070 -0.20701 0.00668 79 3PY 0.21015 0.03763 -0.06146 0.04196 0.09095 80 3PZ -0.18064 -0.06696 0.09839 0.03195 0.10069 81 11 H 1S -0.00003 0.09197 -0.30347 0.05595 -0.04276 82 2S -0.00031 0.02617 0.02852 -0.00306 0.09731 83 3PX 0.28183 0.02273 -0.05282 -0.10264 -0.01952 84 3PY -0.02673 0.10175 -0.22378 0.05430 0.06320 85 3PZ 0.06552 -0.02474 0.05448 -0.03688 0.11867 86 12 H 1S -0.00023 -0.12245 0.05397 -0.29332 -0.04101 87 2S -0.00031 0.03404 0.01516 0.01062 0.09755 88 3PX -0.19397 -0.00936 -0.02262 -0.18088 -0.03447 89 3PY -0.18344 0.04890 -0.07155 0.02541 0.09261 90 3PZ 0.11477 -0.07441 0.08334 -0.16796 0.09298 91 13 C 1S 0.00002 -0.00005 0.01805 0.01869 0.01774 92 2S -0.00003 0.00011 -0.02058 -0.02045 0.04357 93 2PX 0.00031 0.03383 0.09250 0.01732 0.11367 94 2PY -0.00015 -0.01888 -0.04401 0.10510 0.06768 95 2PZ -0.00011 -0.11653 0.03412 -0.01210 0.02213 96 3S -0.00055 0.00078 -0.33922 -0.35486 -0.97665 97 3PX -0.00021 -0.07702 0.02239 0.20118 0.55676 98 3PY 0.00031 0.04227 0.23325 -0.09615 0.31896 99 3PZ -0.00011 0.26304 -0.03153 0.07448 0.11090 100 4XX -0.00065 -0.08871 -0.09759 0.27445 -0.29898 101 4YY 0.00029 0.04310 0.06035 -0.02897 0.04434 102 4ZZ 0.00046 0.04540 0.12192 -0.15830 0.19909 103 4XY 0.00063 -0.04802 0.27792 -0.11513 -0.35390 104 4XZ 0.00029 0.12322 -0.09053 0.14027 -0.11766 105 4YZ 0.00099 0.39354 0.03366 -0.00172 -0.06949 106 14 H 1S 0.00030 0.25122 -0.08330 0.18363 -0.04031 107 2S -0.00018 -0.00953 -0.02067 -0.03139 0.09740 108 3PX -0.15199 -0.03988 0.06951 -0.07965 -0.11316 109 3PY 0.22506 -0.01785 -0.06708 0.07147 -0.07485 110 3PZ 0.10221 -0.21630 0.06296 -0.09461 -0.00085 111 15 H 1S -0.00076 -0.28848 -0.03714 0.13821 -0.04124 112 2S 0.00034 0.01108 -0.02246 -0.02937 0.09738 113 3PX 0.08844 0.15926 0.06302 -0.08643 -0.10391 114 3PY -0.21052 -0.02775 -0.06763 0.07560 -0.07709 115 3PZ 0.17984 -0.18383 0.01036 0.01313 -0.04105 116 16 H 1S 0.00068 0.03693 0.27406 -0.16366 -0.04558 117 2S 0.00002 -0.00133 -0.03471 -0.01745 0.09651 118 3PX 0.06454 0.02858 0.02225 -0.01677 -0.12574 119 3PY -0.01563 -0.03635 -0.20154 0.15962 -0.04438 120 3PZ -0.28328 -0.10711 0.02659 -0.02241 -0.02647 121 17 N 1S 0.00004 0.00005 0.00022 -0.00005 -0.20264 122 2S -0.00032 0.00013 0.00075 -0.00015 -0.43636 123 2PX 0.00031 0.04713 -0.04621 -0.15678 0.00013 124 2PY -0.00061 -0.02595 -0.16303 0.04008 -0.00029 125 2PZ -0.00084 -0.16080 0.01280 -0.05236 0.00003 126 3S 0.00005 -0.00105 -0.00506 0.00110 4.27771 127 3PX -0.00102 -0.14187 0.13787 0.47310 -0.00051 128 3PY 0.00192 0.07814 0.49198 -0.11931 0.00061 129 3PZ 0.00282 0.48474 -0.03901 0.15783 -0.00001 130 4XX 0.00010 0.00132 0.01010 0.00069 -0.23379 131 4YY 0.00018 -0.00094 0.00006 -0.00214 -0.23391 132 4ZZ -0.00013 -0.00023 -0.00944 0.00128 -0.23406 133 4XY 0.00002 0.00183 0.00061 0.01204 -0.00001 134 4XZ 0.00003 -0.00079 0.00551 -0.00094 -0.00003 135 4YZ -0.00024 -0.01246 0.00060 0.00191 0.00001 91 92 93 94 95 V V V V V Eigenvalues -- 1.91308 1.91315 1.91325 1.92357 1.92360 1 1 C 1S -0.00008 -0.00004 0.00017 0.00000 0.00000 2 2S -0.00014 -0.00051 0.00067 0.00029 0.00027 3 2PX 0.06576 0.09697 -0.07100 -0.09927 -0.00092 4 2PY -0.10994 0.02169 -0.03884 0.01512 -0.08612 5 2PZ -0.05326 0.04296 -0.04509 -0.01957 -0.05683 6 3S 0.00387 0.00153 -0.00898 -0.00034 -0.00053 7 3PX -0.33669 -0.49548 0.36151 0.28538 0.00145 8 3PY 0.56772 -0.11022 0.19260 -0.04475 0.24894 9 3PZ 0.26962 -0.22057 0.23972 0.05566 0.16422 10 4XX -0.24579 0.09474 -0.12309 -0.00684 -0.20387 11 4YY 0.07553 -0.07303 0.07573 0.03704 0.07846 12 4ZZ 0.17035 -0.02157 0.04687 -0.03039 0.12527 13 4XY 0.15468 0.26366 -0.19732 -0.25270 -0.01953 14 4XZ -0.06051 0.09154 -0.08760 -0.05056 -0.08068 15 4YZ 0.23084 -0.00312 0.04702 -0.06445 0.15564 16 2 H 1S 0.34177 0.20527 -0.11395 -0.19749 0.10014 17 2S 0.04139 0.02485 -0.01298 -0.00503 0.00283 18 3PX 0.09701 0.18960 -0.00602 -0.23363 0.03465 19 3PY -0.14345 0.11391 0.08887 -0.02077 -0.11698 20 3PZ -0.08691 0.11657 0.06299 0.07739 -0.14670 21 3 H 1S -0.36686 0.10853 -0.15828 0.01489 -0.22190 22 2S -0.04538 0.01347 -0.01830 0.00082 -0.00575 23 3PX 0.09102 -0.05098 -0.23916 -0.16034 -0.03398 24 3PY -0.16519 0.05108 -0.04470 0.03168 -0.26206 25 3PZ -0.05674 0.01158 -0.09070 -0.03750 -0.00271 26 4 H 1S 0.02530 -0.31383 0.27159 0.18223 0.12163 27 2S 0.00275 -0.03830 0.03429 0.00466 0.00307 28 3PX 0.04384 0.20635 -0.00512 -0.16775 -0.00639 29 3PY -0.08259 -0.08907 -0.17807 0.07310 -0.10673 30 3PZ -0.04251 0.02474 -0.13758 -0.15180 -0.17104 31 5 C 1S -0.00007 -0.00002 0.00021 0.00002 -0.00001 32 2S -0.00021 -0.00002 0.00054 0.00004 0.00005 33 2PX -0.05591 -0.00950 0.07572 -0.02705 0.06456 34 2PY -0.03369 0.01620 0.10100 0.00075 0.07817 35 2PZ 0.09683 0.08736 0.04346 0.10013 0.01703 36 3S 0.00357 0.00099 -0.01031 -0.00077 -0.00009 37 3PX 0.29015 0.04974 -0.39821 0.07800 -0.18675 38 3PY 0.16962 -0.08390 -0.50888 -0.00188 -0.22558 39 3PZ -0.49428 -0.44905 -0.22484 -0.29051 -0.04970 40 4XX -0.04265 0.05684 0.21642 0.02483 0.16138 41 4YY -0.04778 -0.01349 0.05163 -0.02542 0.03880 42 4ZZ 0.09063 -0.04336 -0.26843 0.00063 -0.20035 43 4XY -0.01947 0.06709 0.20283 0.04378 0.14248 44 4XZ -0.14228 -0.06574 0.09122 -0.09178 0.08631 45 4YZ -0.27058 -0.21755 -0.05607 -0.25108 0.00033 46 6 C 1S -0.00003 0.00002 0.00013 0.00000 0.00001 47 2S -0.00002 0.00036 -0.00008 -0.00011 0.00025 48 2PX 0.02349 -0.12389 -0.06066 0.10023 -0.01620 49 2PY 0.09794 -0.01758 0.04761 -0.00539 -0.08107 50 2PZ -0.07345 -0.00544 -0.04882 0.01993 0.06177 51 3S 0.00232 -0.00069 -0.00728 -0.00013 -0.00080 52 3PX -0.12044 0.63384 0.31331 -0.28810 0.04668 53 3PY -0.50039 0.09047 -0.25172 0.01603 0.23409 54 3PZ 0.37950 0.02713 0.24294 -0.05817 -0.17886 55 4XX 0.24056 -0.15636 0.05267 0.07783 -0.18711 56 4YY -0.06668 0.06907 0.00081 -0.04368 0.04673 57 4ZZ -0.17365 0.08724 -0.05382 -0.03416 0.14029 58 4XY -0.08428 -0.27413 -0.21627 0.24138 0.07371 59 4XZ 0.13847 0.03732 0.10723 -0.05373 -0.11305 60 4YZ 0.16873 -0.12805 0.02061 0.07058 -0.13145 61 7 H 1S -0.34312 -0.20236 0.11284 -0.20015 0.09818 62 2S -0.04226 -0.02508 0.01483 -0.00521 0.00279 63 3PX -0.15265 0.04800 0.05496 -0.16324 0.16499 64 3PY -0.12574 0.13416 0.04740 0.07119 0.09222 65 3PZ 0.05407 0.20850 -0.01167 0.17477 0.02187 66 8 H 1S 0.15152 -0.04556 -0.38355 0.01347 -0.22099 67 2S 0.01814 -0.00562 -0.04555 0.00050 -0.00568 68 3PX -0.09180 0.03319 0.08014 -0.03883 0.03301 69 3PY -0.04758 0.01278 0.15630 -0.00702 0.26153 70 3PZ 0.21872 -0.09083 0.11554 0.16175 0.00371 71 9 H 1S 0.19197 0.24785 0.27005 0.18688 0.12223 72 2S 0.02336 0.03040 0.03361 0.00484 0.00348 73 3PX 0.04375 -0.11496 0.13974 0.05049 0.16753 74 3PY 0.05568 -0.08966 0.14900 -0.05993 0.08707 75 3PZ 0.06921 0.18949 0.05257 0.22754 0.07011 76 10 H 1S -0.17638 0.35958 0.11118 -0.19545 0.10068 77 2S -0.02204 0.04392 0.01454 -0.00504 0.00252 78 3PX 0.01616 -0.20537 -0.02113 0.22337 -0.05720 79 3PY 0.17362 0.05702 -0.08204 -0.07293 -0.09788 80 3PZ -0.14819 -0.05168 0.07005 -0.07422 0.15312 81 11 H 1S 0.36782 -0.10801 0.15684 0.01044 -0.22191 82 2S 0.04472 -0.01352 0.02002 0.00033 -0.00574 83 3PX 0.13622 -0.01774 -0.22566 0.16351 -0.01858 84 3PY 0.13896 -0.04235 0.08625 -0.00126 -0.26310 85 3PZ -0.06360 0.02403 -0.09213 0.03727 0.01853 86 12 H 1S -0.19109 -0.25157 -0.26882 0.18499 0.12128 87 2S -0.02371 -0.03048 -0.03202 0.00468 0.00336 88 3PX -0.06841 -0.21733 0.03157 0.18048 -0.01481 89 3PY 0.03323 -0.07606 0.16857 0.04527 -0.09632 90 3PZ -0.05008 0.00756 -0.14540 0.14910 0.17681 91 13 C 1S -0.00009 -0.00001 0.00019 0.00001 0.00002 92 2S -0.00049 0.00005 0.00097 0.00003 -0.00046 93 2PX -0.03350 0.03630 0.05595 0.02611 -0.04762 94 2PY 0.04600 -0.02037 -0.11033 -0.01058 0.08929 95 2PZ 0.03028 -0.12434 0.05037 -0.10049 -0.02199 96 3S 0.00470 0.00057 -0.00986 -0.00072 -0.00037 97 3PX 0.16733 -0.18736 -0.27630 -0.07557 0.13871 98 3PY -0.23853 0.10416 0.57080 0.03070 -0.25834 99 3PZ -0.15594 0.63957 -0.25652 0.29336 0.06434 100 4XX 0.04923 0.00411 -0.14557 0.00752 0.10953 101 4YY 0.03884 0.01610 -0.12990 0.01904 0.09091 102 4ZZ -0.08789 -0.02019 0.27493 -0.02652 -0.20022 103 4XY -0.05136 -0.05676 0.21170 -0.05292 -0.15442 104 4XZ 0.06202 -0.06011 -0.11273 -0.03583 0.09237 105 4YZ -0.12986 0.34877 -0.01208 0.26516 -0.03739 106 14 H 1S -0.02499 0.31017 -0.27103 0.18866 0.12344 107 2S -0.00343 0.03782 -0.03190 0.00532 0.00313 108 3PX 0.07845 0.06077 0.10346 -0.06364 -0.14708 109 3PY -0.11690 -0.07090 -0.17163 -0.06013 0.11594 110 3PZ -0.04036 -0.19197 0.06210 -0.22412 -0.07639 111 15 H 1S 0.17583 -0.35653 -0.11223 -0.20153 0.09981 112 2S 0.02093 -0.04372 -0.01299 -0.00560 0.00238 113 3PX -0.11285 0.04947 0.04222 0.17373 -0.14353 114 3PY 0.20239 0.02158 -0.05936 0.02472 0.12326 115 3PZ -0.08066 -0.20552 -0.00911 -0.17736 -0.02801 116 16 H 1S -0.15072 0.04641 0.38265 0.01304 -0.22293 117 2S -0.01897 0.00572 0.04770 0.00049 -0.00592 118 3PX -0.08120 0.01851 0.04563 0.03602 0.02103 119 3PY 0.07840 -0.02276 -0.16241 -0.02421 0.26346 120 3PZ 0.22867 -0.04140 0.12393 -0.16290 -0.01931 121 17 N 1S 0.00067 0.00011 -0.00168 -0.00007 -0.00011 122 2S 0.00184 0.00035 -0.00464 -0.00026 -0.00007 123 2PX 0.00007 0.00000 0.00011 -0.00013 -0.00058 124 2PY -0.00004 0.00009 0.00003 -0.00035 -0.00017 125 2PZ 0.00015 -0.00019 0.00013 0.00028 -0.00003 126 3S -0.01496 -0.00263 0.03777 0.00172 0.00212 127 3PX -0.00018 0.00026 -0.00078 0.00019 0.00118 128 3PY -0.00067 -0.00065 0.00126 0.00066 0.00024 129 3PZ -0.00094 -0.00047 -0.00007 -0.00053 0.00003 130 4XX 0.00060 0.00030 -0.00186 -0.03528 0.04029 131 4YY 0.00080 0.00017 -0.00201 0.00434 -0.08609 132 4ZZ 0.00087 -0.00010 -0.00185 0.03072 0.04538 133 4XY 0.00006 -0.00006 -0.00001 0.00713 -0.01532 134 4XZ 0.00023 -0.00038 0.00022 0.07805 0.00518 135 4YZ -0.00004 0.00011 -0.00009 -0.00730 0.00395 96 97 98 99 100 V V V V V Eigenvalues -- 2.10495 2.10499 2.10501 2.21817 2.21823 1 1 C 1S 0.01249 -0.02937 0.01930 -0.00001 -0.00004 2 2S -0.09007 0.21009 -0.13804 -0.00005 0.00035 3 2PX -0.09541 0.03590 -0.01673 -0.02654 -0.03200 4 2PY -0.04596 0.08499 -0.13572 -0.00332 0.00976 5 2PZ 0.06022 -0.21162 0.08879 -0.01022 -0.00327 6 3S -0.26825 0.63342 -0.41611 0.00062 0.00048 7 3PX -0.37709 0.07443 -0.02218 0.39422 0.47345 8 3PY -0.12175 0.19149 -0.47020 0.05133 -0.13765 9 3PZ 0.14570 -0.64596 0.20623 0.15024 0.04901 10 4XX -0.07548 -0.13685 0.14207 0.10240 0.11261 11 4YY 0.02828 -0.18162 -0.21801 0.02205 -0.07681 12 4ZZ 0.06098 0.28634 0.09711 -0.12439 -0.03592 13 4XY -0.14827 -0.00798 -0.06338 0.15279 0.15445 14 4XZ 0.28591 -0.04604 -0.03076 -0.15889 -0.21298 15 4YZ 0.03361 -0.15656 0.23771 0.02379 0.08990 16 2 H 1S -0.00685 0.01617 -0.01029 0.02199 0.03393 17 2S 0.12087 0.02687 -0.12193 -0.21379 -0.33288 18 3PX 0.13147 -0.01419 0.02445 -0.12717 -0.14857 19 3PY 0.21472 -0.03610 0.04095 -0.15766 -0.16919 20 3PZ -0.21963 0.22176 0.10243 0.11247 0.23996 21 3 H 1S -0.00697 0.01611 -0.01022 0.00761 -0.00760 22 2S -0.01164 0.12784 0.11723 -0.07459 0.07786 23 3PX 0.16567 0.03620 0.05774 -0.13920 -0.13522 24 3PY 0.03605 -0.01240 0.22351 -0.03786 0.06640 25 3PZ -0.03425 0.02806 -0.29903 0.02214 -0.08846 26 4 H 1S -0.00711 0.01544 -0.01091 -0.02966 -0.02654 27 2S -0.15333 -0.05122 -0.06302 0.28812 0.25580 28 3PX 0.00849 -0.09479 -0.05648 0.00246 -0.03296 29 3PY -0.14113 -0.13264 0.12855 0.16128 0.19485 30 3PZ 0.11875 0.30765 0.00366 -0.23495 -0.18451 31 5 C 1S -0.03247 0.01143 0.01440 -0.00003 -0.00001 32 2S 0.23260 -0.08113 -0.10286 -0.00018 -0.00005 33 2PX 0.16749 -0.11545 -0.07515 0.02716 0.00663 34 2PY -0.18742 0.00438 0.05651 0.03206 -0.00437 35 2PZ 0.02498 -0.00028 -0.09323 0.00523 -0.03784 36 3S 0.69954 -0.24703 -0.31069 0.00133 0.00044 37 3PX 0.45500 -0.40475 -0.20483 -0.39833 -0.09818 38 3PY -0.57197 -0.06340 0.13939 -0.47270 0.06413 39 3PZ 0.03345 0.02408 -0.37128 -0.07437 0.56321 40 4XX 0.00620 -0.29117 0.00821 -0.31669 -0.06689 41 4YY 0.15428 0.25589 0.06081 0.30473 -0.04464 42 4ZZ -0.19614 0.04780 -0.05324 0.01195 0.11151 43 4XY -0.27276 0.08240 0.05561 -0.06951 0.07249 44 4XZ -0.01654 0.00150 -0.26697 -0.09085 0.21939 45 4YZ -0.02889 -0.05612 0.18208 -0.02902 -0.23720 46 6 C 1S -0.00495 -0.00974 -0.03566 0.00007 0.00005 47 2S 0.03521 0.06968 0.25532 -0.00016 -0.00014 48 2PX -0.07198 -0.04483 -0.01431 -0.01861 0.03347 49 2PY 0.04921 -0.00931 0.18059 0.00740 -0.00943 50 2PZ -0.00147 0.09655 0.20705 -0.00895 0.01259 51 3S 0.10719 0.21013 0.76876 -0.00153 -0.00126 52 3PX -0.30226 -0.18231 -0.01282 0.27595 -0.49517 53 3PY 0.17970 -0.10721 0.53145 -0.11224 0.13549 54 3PZ -0.05027 0.33112 0.58209 0.12993 -0.18667 55 4XX 0.03944 0.01941 -0.19694 -0.03370 0.05775 56 4YY 0.11903 -0.26589 0.06694 -0.07094 0.08834 57 4ZZ -0.16389 0.23587 0.09089 0.10462 -0.14605 58 4XY -0.15972 -0.07725 -0.00365 0.12514 -0.21808 59 4XZ -0.23454 -0.14362 0.01249 0.10941 -0.20209 60 4YZ 0.04541 0.01292 0.28919 -0.00245 -0.00967 61 7 H 1S 0.01743 -0.00594 -0.00843 -0.02189 -0.03432 62 2S 0.03033 0.10888 -0.13204 0.21347 0.33367 63 3PX -0.13432 0.26868 -0.04568 0.24816 0.22116 64 3PY 0.19454 -0.11742 0.13805 -0.00185 -0.25744 65 3PZ 0.00920 0.10028 0.04231 0.11128 -0.04173 66 8 H 1S 0.01783 -0.00602 -0.00766 0.04460 -0.00320 67 2S -0.02972 -0.16443 -0.04917 -0.43782 0.03151 68 3PX -0.23948 -0.12360 -0.00727 -0.25736 0.05958 69 3PY 0.23161 0.13869 -0.01469 0.33463 -0.03389 70 3PZ -0.02028 -0.08815 0.14643 -0.07490 -0.17464 71 9 H 1S 0.01787 -0.00619 -0.00728 -0.02297 0.03745 72 2S 0.11385 0.01543 0.13075 0.22421 -0.36540 73 3PX -0.03174 0.19184 0.23533 0.27614 -0.21494 74 3PY 0.06774 0.01605 -0.25102 -0.01649 0.24828 75 3PZ -0.02779 -0.02715 0.11170 0.01366 -0.16064 76 10 H 1S 0.00268 0.00473 0.01948 -0.01518 0.02971 77 2S -0.10491 -0.10574 0.08915 0.14952 -0.28723 78 3PX 0.07893 0.01879 0.02626 -0.06865 0.11715 79 3PY -0.22281 -0.08570 -0.09640 0.14092 -0.23515 80 3PZ -0.10880 -0.28037 -0.10496 0.06342 -0.15001 81 11 H 1S 0.00241 0.00559 0.01935 -0.00756 0.00795 82 2S -0.04680 0.16717 0.00676 0.07429 -0.07825 83 3PX 0.15868 0.01836 0.00121 -0.09566 0.17404 84 3PY -0.09807 0.14409 -0.18992 0.06346 -0.07330 85 3PZ -0.05902 0.16887 -0.22565 0.02734 -0.01073 86 12 H 1S 0.00278 0.00549 0.01938 0.02322 -0.03729 87 2S 0.16905 -0.02706 0.02958 -0.22492 0.36484 88 3PX 0.00410 0.10958 -0.00901 -0.02033 0.04024 89 3PY 0.17256 0.01591 -0.17713 -0.12947 0.21761 90 3PZ 0.20093 -0.16591 -0.18354 -0.17812 0.28531 91 13 C 1S 0.02492 0.02771 0.00198 -0.00005 -0.00002 92 2S -0.17777 -0.19869 -0.01444 0.00007 -0.00011 93 2PX 0.14195 0.19783 0.04495 0.01804 -0.00812 94 2PY 0.14099 0.06729 -0.02524 -0.03591 0.00411 95 2PZ 0.00164 0.06761 -0.06175 0.01410 0.02870 96 3S -0.53826 -0.59694 -0.04229 0.00101 0.00066 97 3PX 0.37484 0.58804 0.17531 -0.27218 0.11994 98 3PY 0.47090 0.13410 -0.12125 0.53279 -0.06192 99 3PZ -0.04028 0.24037 -0.27059 -0.20629 -0.42571 100 4XX -0.00399 -0.23472 -0.21064 0.24878 -0.10306 101 4YY -0.14636 0.19979 0.13048 -0.25558 0.03254 102 4ZZ 0.17755 0.06535 0.08242 0.00686 0.07050 103 4XY -0.27418 -0.09652 0.03808 -0.20789 -0.00854 104 4XZ 0.06281 -0.18708 0.22312 0.14092 0.19579 105 4YZ -0.00667 -0.06956 0.11951 0.00659 0.15563 106 14 H 1S -0.01367 -0.01505 -0.00092 0.02944 0.02619 107 2S -0.12905 0.06422 -0.09833 -0.28781 -0.25511 108 3PX 0.05449 -0.32913 0.06799 0.31839 0.16975 109 3PY -0.04805 -0.12372 0.17608 -0.00138 0.16525 110 3PZ -0.01712 -0.05945 0.08391 0.04071 0.11181 111 15 H 1S -0.01362 -0.01506 -0.00097 0.01563 -0.02966 112 2S -0.04509 -0.03036 0.16559 -0.15041 0.28687 113 3PX -0.07854 -0.19095 -0.27365 0.19216 -0.24125 114 3PY -0.14755 -0.00915 -0.15500 -0.07852 -0.15154 115 3PZ 0.05530 -0.08969 -0.02721 0.12140 0.02717 116 16 H 1S -0.01282 -0.01538 -0.00154 -0.04536 0.00334 117 2S 0.08632 -0.13145 -0.07440 0.43874 -0.03198 118 3PX -0.31236 0.00898 0.06305 -0.32843 -0.00903 119 3PY -0.20103 0.00084 0.07306 -0.27701 0.02768 120 3PZ -0.01375 -0.05080 0.15809 -0.02388 0.14625 121 17 N 1S -0.00001 0.00002 0.00001 -0.00003 -0.00004 122 2S 0.00019 -0.00027 -0.00021 0.00052 0.00037 123 2PX 0.03100 0.01593 -0.01330 -0.00012 -0.00002 124 2PY -0.00942 0.03211 0.01656 0.00010 0.00009 125 2PZ 0.01853 -0.01043 0.03056 0.00003 0.00008 126 3S -0.00016 0.00030 0.00021 -0.00062 -0.00007 127 3PX 1.23615 0.62985 -0.53332 0.00013 0.00031 128 3PY -0.36701 1.27993 0.65918 -0.00219 -0.00074 129 3PZ 0.73835 -0.41614 1.22011 -0.00187 -0.00217 130 4XX 0.01705 0.33439 0.13398 -0.00034 -0.00022 131 4YY -0.08125 -0.00440 -0.02072 -0.00015 -0.00007 132 4ZZ 0.06418 -0.32977 -0.11314 0.00022 0.00001 133 4XY 0.44385 0.05264 -0.01363 -0.00037 -0.00002 134 4XZ -0.05132 0.19512 0.03202 -0.00007 0.00034 135 4YZ -0.02295 0.14008 -0.43068 0.00038 0.00027 101 102 103 104 105 V V V V V Eigenvalues -- 2.21827 2.40719 2.40726 2.44136 2.44139 1 1 C 1S -0.00003 0.00010 0.00009 0.04238 -0.04555 2 2S 0.00023 0.00075 0.00058 0.42408 -0.45661 3 2PX 0.00083 -0.10354 -0.06557 -0.03282 -0.00121 4 2PY -0.03472 -0.04245 0.09810 -0.02006 0.05349 5 2PZ -0.02269 -0.05829 0.04506 0.06534 -0.05994 6 3S 0.00047 -0.00364 -0.00274 -1.29627 1.39344 7 3PX -0.01203 -0.22648 -0.14244 0.09773 0.54823 8 3PY 0.51723 -0.09208 0.21328 -0.73569 0.21299 9 3PZ 0.33452 -0.12567 0.09918 0.49805 -0.72044 10 4XX 0.02434 -0.11467 0.11991 -0.06323 -0.00414 11 4YY 0.26764 0.04055 0.00746 -0.07491 0.01411 12 4ZZ -0.29197 0.07385 -0.12761 -0.00873 0.14802 13 4XY 0.07054 -0.21169 -0.10267 0.06430 0.13353 14 4XZ 0.06358 -0.03605 0.06344 -0.02564 -0.07769 15 4YZ -0.16223 0.02613 -0.15868 0.17188 0.01480 16 2 H 1S -0.02119 -0.02311 -0.03956 0.06483 -0.12078 17 2S 0.20671 0.14032 0.23752 -0.19667 -0.27113 18 3PX 0.00430 0.10791 -0.10825 0.08083 -0.12332 19 3PY -0.02975 0.26073 -0.00433 0.11189 -0.16268 20 3PZ -0.26305 0.10391 -0.20285 -0.04379 0.31076 21 3 H 1S 0.04454 -0.02250 0.04022 0.11021 -0.08217 22 2S -0.43341 0.13548 -0.23963 0.23386 0.09173 23 3PX -0.10341 0.30134 0.12188 -0.05813 -0.21576 24 3PY -0.28770 -0.02227 -0.02340 0.22619 -0.10302 25 3PZ 0.29476 -0.02099 0.19006 -0.27956 0.09517 26 4 H 1S -0.02348 0.04624 -0.00016 0.09273 -0.08490 27 2S 0.22719 -0.27514 0.00251 0.06971 0.06440 28 3PX 0.10718 -0.10848 0.17514 -0.08620 -0.12639 29 3PY -0.02864 -0.11670 -0.25630 0.29831 0.05244 30 3PZ -0.25562 0.08601 -0.11790 -0.13747 0.24055 31 5 C 1S 0.00000 0.00002 -0.00014 -0.05493 -0.02589 32 2S -0.00010 0.00026 -0.00106 -0.54910 -0.25811 33 2PX -0.00905 0.01585 -0.08428 0.07943 0.01695 34 2PY -0.00508 0.05306 -0.08007 -0.04903 -0.03771 35 2PZ 0.01685 0.11333 0.04899 0.01333 0.03419 36 3S 0.00045 -0.00091 0.00455 1.67902 0.79144 37 3PX 0.13448 0.03386 -0.18301 0.52995 0.61702 38 3PY 0.07293 0.11575 -0.17613 -0.84745 -0.13992 39 3PZ -0.25306 0.24722 0.10682 0.29661 -0.35789 40 4XX 0.10131 0.09711 -0.14944 0.01603 0.12734 41 4YY -0.04539 -0.02922 0.00652 0.10048 0.02916 42 4ZZ -0.05591 -0.06806 0.14337 0.07346 -0.06708 43 4XY -0.01963 0.10485 -0.07920 -0.12859 -0.04341 44 4XZ -0.08492 0.01778 -0.08894 -0.00322 0.03716 45 4YZ 0.12055 -0.19754 -0.13246 -0.07976 0.17284 46 6 C 1S 0.00001 -0.00008 0.00003 0.02074 0.03803 47 2S -0.00011 -0.00046 0.00025 0.20741 0.38088 48 2PX 0.01850 0.09345 0.08347 -0.00481 -0.01498 49 2PY 0.03141 -0.05859 0.08016 0.00163 -0.05236 50 2PZ -0.02210 0.06131 -0.05049 -0.04718 -0.04328 51 3S -0.00024 0.00247 -0.00069 -0.63462 -1.16315 52 3PX -0.27490 0.20260 0.18289 0.20705 0.49355 53 3PY -0.46803 -0.12872 0.17320 -0.65189 -0.19636 54 3PZ 0.32730 0.13490 -0.10944 0.06311 -0.65756 55 4XX 0.00597 -0.03806 0.15140 -0.08971 0.07132 56 4YY -0.28375 -0.03942 -0.00911 -0.08583 -0.04134 57 4ZZ 0.27774 0.07760 -0.14246 0.10361 -0.16173 58 4XY -0.06545 0.22652 0.07605 0.13238 0.11546 59 4XZ -0.16094 -0.05347 0.08667 -0.05448 0.08331 60 4YZ -0.11491 -0.01200 0.13428 -0.10509 0.02307 61 7 H 1S 0.02163 -0.02319 -0.03994 -0.10076 -0.08707 62 2S -0.20723 0.13944 0.23726 0.08955 -0.32988 63 3PX -0.15745 -0.09225 0.13589 -0.14629 -0.23103 64 3PY 0.12877 -0.26254 0.00126 0.19887 0.19021 65 3PZ -0.00047 -0.11426 0.18515 0.02810 -0.02300 66 8 H 1S -0.00819 -0.02268 0.03975 -0.13161 -0.03956 67 2S 0.08070 0.13599 -0.24033 -0.19629 0.11923 68 3PX 0.02930 0.14958 -0.11423 -0.23004 -0.10012 69 3PY -0.05745 -0.03276 0.02239 0.27839 0.06580 70 3PZ 0.09359 -0.26144 -0.19563 -0.13358 0.23138 71 9 H 1S -0.01343 0.04608 -0.00065 -0.11383 -0.03657 72 2S 0.12620 -0.27540 0.00233 -0.03278 0.14490 73 3PX 0.03797 -0.10214 0.22317 -0.11859 -0.20103 74 3PY -0.12001 0.14193 0.20851 0.26965 -0.11646 75 3PZ 0.07663 0.04635 -0.13160 -0.15359 0.07513 76 10 H 1S 0.03169 -0.02350 -0.03958 0.04302 0.10774 77 2S -0.30820 0.13867 0.23771 0.00976 0.29388 78 3PX 0.04501 -0.05442 0.10608 -0.11598 -0.06493 79 3PY -0.05992 0.27081 -0.01284 0.27475 0.15457 80 3PZ -0.32611 -0.12060 0.20273 -0.09481 0.30644 81 11 H 1S -0.04457 -0.02281 0.04011 0.07330 0.06015 82 2S 0.43352 0.13663 -0.23892 0.29787 -0.15501 83 3PX 0.01158 -0.29868 -0.12694 -0.16058 -0.18340 84 3PY 0.31445 0.04105 -0.00888 0.19577 0.09912 85 3PZ 0.28894 0.02169 -0.18876 0.14914 0.03856 86 12 H 1S 0.01293 0.04595 -0.00033 0.01474 0.07238 87 2S -0.12549 -0.27590 0.00110 -0.25522 -0.04291 88 3PX 0.12723 0.08353 -0.22213 0.10347 -0.16218 89 3PY 0.05865 -0.14001 -0.20876 0.08163 -0.05562 90 3PZ -0.18174 -0.07904 0.13172 -0.08029 0.23791 91 13 C 1S 0.00002 -0.00008 0.00000 -0.00828 0.03342 92 2S 0.00005 -0.00058 0.00025 -0.08209 0.33366 93 2PX -0.01028 -0.00536 0.06597 -0.02610 0.03796 94 2PY 0.00833 0.04826 -0.09816 0.02130 0.03709 95 2PZ 0.02805 -0.11666 -0.04380 -0.01426 0.03478 96 3S -0.00074 0.00286 -0.00079 0.25290 -1.02165 97 3PX 0.15251 -0.01221 0.14436 0.12377 0.69789 98 3PY -0.12191 0.10468 -0.21434 -0.57703 0.14780 99 3PZ -0.40916 -0.25414 -0.09534 0.18985 -0.35535 100 4XX -0.13209 0.05634 -0.11682 -0.10839 -0.13242 101 4YY 0.06141 0.03169 -0.01230 0.01961 -0.00969 102 4ZZ 0.07064 -0.08785 0.12899 0.11714 0.02648 103 4XY 0.01447 -0.11990 0.10498 0.16247 -0.05239 104 4XZ 0.18275 0.06484 -0.06447 -0.08580 0.01133 105 4YZ 0.15616 0.18356 0.15774 -0.00318 0.17261 106 14 H 1S 0.02286 0.04586 -0.00027 0.00651 0.04941 107 2S -0.22619 -0.27570 0.00213 0.21816 -0.16810 108 3PX 0.13178 0.12886 -0.17491 -0.17859 -0.17133 109 3PY 0.17385 0.11492 0.25729 0.14449 0.11232 110 3PZ 0.11196 -0.05447 0.11800 0.06113 0.04260 111 15 H 1S -0.03110 -0.02349 -0.03958 -0.00657 0.09995 112 2S 0.30716 0.13942 0.23767 0.09498 0.30758 113 3PX -0.26303 0.03724 -0.13380 -0.09451 -0.27575 114 3PY -0.15071 -0.26873 0.01800 0.20843 -0.18513 115 3PZ 0.01974 0.13000 -0.18607 -0.18197 0.01390 116 16 H 1S 0.00833 -0.02285 0.04001 -0.05207 0.06120 117 2S -0.08096 0.13561 -0.23964 -0.33417 -0.05460 118 3PX 0.02917 -0.15124 0.11722 0.18156 -0.16627 119 3PY 0.05834 0.01362 0.01031 0.12381 -0.07300 120 3PZ 0.14208 0.26138 0.19453 -0.03217 0.22417 121 17 N 1S -0.00002 0.00001 0.00000 -0.00001 0.00001 122 2S 0.00010 0.00006 0.00008 0.00013 -0.00001 123 2PX -0.00002 0.00003 -0.00005 0.02604 0.06406 124 2PY -0.00003 0.00008 -0.00014 -0.07639 0.00072 125 2PZ 0.00004 0.00002 -0.00001 0.02847 -0.05678 126 3S 0.00009 -0.00016 -0.00004 0.00025 -0.00010 127 3PX 0.00100 -0.00209 0.00162 0.21660 0.53796 128 3PY 0.00037 -0.00067 -0.00185 -0.64140 0.00429 129 3PZ -0.00087 0.00204 0.00138 0.23799 -0.47416 130 4XX 0.00009 -0.04680 -0.33171 -0.35406 0.08952 131 4YY 0.00001 -0.26957 0.46520 -0.05899 -0.01226 132 4ZZ -0.00021 0.31629 -0.13359 0.41264 -0.07716 133 4XY -0.00004 -0.01414 0.10379 0.33199 0.22311 134 4XZ 0.00005 0.42646 0.23857 -0.24496 0.07835 135 4YZ 0.00042 -0.02484 -0.04559 -0.02290 0.55174 106 107 108 109 110 V V V V V Eigenvalues -- 2.44143 2.47229 2.47822 2.47836 2.47848 1 1 C 1S -0.01031 -0.01283 -0.03556 0.02216 0.01066 2 2S -0.10302 0.01510 0.12292 -0.07763 -0.03810 3 2PX 0.02557 -0.00619 0.03030 -0.03644 0.04495 4 2PY 0.02737 -0.01335 0.08634 0.00386 -0.01294 5 2PZ 0.00414 0.01906 -0.07111 0.07777 0.04679 6 3S 0.31517 0.14570 0.75372 -0.47030 -0.22649 7 3PX -0.33577 -0.07050 -0.00867 0.00753 -0.00517 8 3PY -0.22688 -0.15594 -0.02206 0.00398 0.00360 9 3PZ -0.47939 0.23932 0.02344 -0.01850 -0.00949 10 4XX -0.12326 -0.13281 -0.31124 -0.02089 0.09251 11 4YY 0.01399 -0.03883 0.07688 0.20173 0.07667 12 4ZZ 0.14483 0.12730 0.20076 -0.15985 -0.15911 13 4XY -0.15357 0.06458 0.11952 -0.00946 -0.13248 14 4XZ -0.02946 -0.09610 -0.20744 0.14221 -0.14024 15 4YZ 0.04686 -0.21675 -0.35002 0.27820 0.11805 16 2 H 1S -0.01343 0.02076 0.00797 0.02569 -0.02755 17 2S 0.07007 -0.09066 -0.16614 0.06610 0.08014 18 3PX 0.12603 0.17839 0.26999 -0.10327 0.01575 19 3PY 0.19547 0.08784 0.14222 0.07676 0.05105 20 3PZ 0.18559 -0.24560 -0.17088 0.19267 0.17326 21 3 H 1S 0.00387 0.02106 -0.02144 -0.03084 -0.00784 22 2S 0.23278 -0.09150 -0.12989 0.13510 0.05630 23 3PX 0.22039 0.06208 0.07087 -0.11042 0.18168 24 3PY 0.02180 0.26109 0.30376 -0.16780 -0.10489 25 3PZ -0.00199 -0.16668 -0.08562 0.10438 0.09462 26 4 H 1S -0.05561 0.02056 0.01413 0.00490 0.03533 27 2S -0.32869 -0.09004 -0.17417 0.09140 0.00422 28 3PX -0.07578 -0.03458 -0.11886 -0.03957 0.10015 29 3PY -0.04085 0.10888 0.17004 0.09829 -0.04099 30 3PZ 0.22036 -0.29456 -0.27591 0.25311 0.05473 31 5 C 1S 0.01736 -0.01222 0.00368 -0.03476 0.02547 32 2S 0.17292 0.01436 -0.01281 0.12137 -0.08965 33 2PX -0.00840 -0.01959 -0.01964 0.10103 -0.02765 34 2PY 0.04046 0.01610 0.01243 -0.04337 0.08729 35 2PZ 0.01487 -0.00528 0.05499 0.02764 -0.01624 36 3S -0.53087 0.13169 -0.07751 0.73383 -0.54033 37 3PX -0.46757 -0.21663 0.00494 -0.03103 0.01228 38 3PY -0.17645 0.19292 -0.00353 0.02128 -0.01992 39 3PZ -0.43661 -0.05987 -0.00828 -0.00870 0.00468 40 4XX -0.17201 0.07069 -0.09875 0.15641 -0.06870 41 4YY 0.03255 0.02631 -0.00793 -0.06793 -0.20711 42 4ZZ 0.07953 -0.14122 0.11028 -0.12233 0.30023 43 4XY -0.07846 -0.23111 0.03357 -0.46300 0.22900 44 4XZ -0.07819 0.07319 0.19111 0.11537 -0.13805 45 4YZ 0.11304 -0.06376 0.09204 -0.10711 0.07876 46 6 C 1S 0.04585 -0.01267 0.03496 0.02506 0.00459 47 2S 0.45922 0.01465 -0.12089 -0.08794 -0.01637 48 2PX 0.03254 0.00232 0.01163 0.00128 0.05920 49 2PY -0.04758 -0.01572 -0.09444 -0.01258 -0.00033 50 2PZ -0.05664 -0.01872 -0.06329 -0.09128 -0.00980 51 3S -1.40218 0.14243 -0.74047 -0.53160 -0.09859 52 3PX -0.30987 0.03595 -0.00345 -0.00192 -0.00815 53 3PY -0.51674 -0.18072 0.02519 0.00808 -0.00016 54 3PZ -0.71278 -0.22931 0.02261 0.02176 0.00073 55 4XX -0.03385 -0.14891 0.33774 0.08244 -0.11230 56 4YY -0.03923 0.00277 -0.14539 0.13676 0.07424 57 4ZZ -0.08581 0.10191 -0.15919 -0.19535 0.04216 58 4XY -0.13208 -0.03772 0.02396 0.11434 -0.05061 59 4XZ -0.01537 -0.04795 0.12579 -0.03477 0.18426 60 4YZ -0.11999 0.23936 -0.38102 -0.33021 -0.10990 61 7 H 1S 0.03375 0.02146 0.03198 -0.00940 -0.01843 62 2S -0.01081 -0.08935 -0.02313 -0.14205 0.13450 63 3PX 0.19799 0.27258 0.02872 0.34002 -0.14940 64 3PY 0.15316 -0.14627 0.05852 -0.02351 0.19937 65 3PZ 0.17972 -0.04269 0.11238 -0.03082 0.12732 66 8 H 1S 0.00816 0.02028 0.00169 0.02373 0.03069 67 2S -0.25320 -0.08747 0.01421 -0.18185 0.07488 68 3PX -0.06515 0.12785 -0.05449 0.11333 -0.00782 69 3PY 0.03867 -0.28114 0.04465 -0.30787 0.22788 70 3PZ 0.15620 0.04488 0.20967 0.05189 -0.03338 71 9 H 1S 0.06763 0.02120 -0.03393 -0.01220 -0.01273 72 2S 0.30795 -0.08881 0.05783 -0.13839 0.12763 73 3PX 0.26822 0.22359 -0.11255 0.28490 -0.05880 74 3PY -0.06478 -0.13521 -0.01364 -0.01524 0.18689 75 3PZ 0.02541 0.17116 0.04309 0.18243 -0.21081 76 10 H 1S 0.07386 0.02042 -0.00829 0.00384 0.03753 77 2S -0.17496 -0.08953 0.16450 0.10511 -0.02522 78 3PX -0.01158 -0.15510 0.23225 0.09491 0.07338 79 3PY 0.02198 0.13605 -0.20453 0.05454 -0.00933 80 3PZ 0.16450 0.23737 -0.15581 -0.26784 0.02785 81 11 H 1S 0.09958 0.02121 0.02210 -0.02900 -0.01163 82 2S 0.06703 -0.09103 0.12651 0.14588 0.03388 83 3PX 0.17986 -0.00994 0.00657 -0.05895 0.20484 84 3PY 0.17201 0.27656 -0.31200 -0.20592 -0.05533 85 3PZ 0.23379 0.14967 -0.06500 -0.13018 0.01686 86 12 H 1S 0.11618 0.02078 -0.01476 0.02468 -0.02538 87 2S 0.22376 -0.08968 0.17180 0.08031 0.05108 88 3PX 0.07605 0.05593 -0.15348 -0.02145 0.11855 89 3PY 0.27301 0.11580 -0.16108 0.04124 0.06230 90 3PZ 0.23994 0.28733 -0.26011 -0.24663 -0.10841 91 13 C 1S -0.05294 -0.01172 -0.00301 -0.01297 -0.04127 92 2S -0.52881 0.01243 0.01075 0.04446 0.14466 93 2PX -0.08033 0.02362 -0.01919 -0.06109 -0.09978 94 2PY -0.04369 0.01321 -0.00504 0.02875 -0.07903 95 2PZ 0.00291 0.00489 0.05570 -0.01281 -0.02363 96 3S 1.61846 0.12100 0.06353 0.27390 0.87146 97 3PX -0.74421 0.25116 0.00445 0.01662 0.03800 98 3PY -0.49975 0.14797 0.00153 0.00037 0.02466 99 3PZ -0.48284 0.04943 -0.00922 0.00345 0.00834 100 4XX 0.11162 0.14638 0.09839 0.15845 0.31079 101 4YY 0.05792 -0.04846 0.01895 -0.24320 -0.02452 102 4ZZ 0.01359 -0.14164 -0.12026 0.07211 -0.32666 103 4XY 0.05720 0.20114 -0.00717 0.15680 0.43013 104 4XZ 0.05910 0.06773 -0.17192 0.00493 0.17214 105 4YZ 0.13198 0.03960 0.11947 0.06015 0.06664 106 14 H 1S -0.12818 0.02094 0.03449 -0.01667 0.00359 107 2S -0.20290 -0.08654 -0.05595 -0.03691 -0.18606 108 3PX 0.27198 -0.24498 -0.10064 -0.17152 -0.25065 109 3PY 0.23205 -0.09393 0.03733 0.13615 -0.12898 110 3PZ 0.13623 -0.16042 0.04463 -0.02715 -0.27101 111 15 H 1S -0.09423 0.02095 -0.03188 -0.01932 0.00937 112 2S 0.11587 -0.08664 0.02631 -0.03384 -0.19338 113 3PX 0.21372 -0.29206 0.02423 -0.15935 -0.35429 114 3PY 0.02977 -0.08294 -0.05910 0.13093 -0.09897 115 3PZ 0.06438 0.04776 0.11607 -0.05498 0.12991 116 16 H 1S -0.11127 0.02095 -0.00249 0.03678 -0.01030 117 2S -0.04732 -0.08573 -0.01020 -0.10188 -0.16990 118 3PX 0.19163 -0.18143 -0.05734 -0.10846 -0.14992 119 3PY 0.18596 -0.24693 -0.01468 -0.09288 -0.35013 120 3PZ 0.20679 -0.02797 0.21316 -0.01073 -0.03540 121 17 N 1S 0.00001 -0.01243 0.00002 -0.00010 -0.00012 122 2S 0.00009 -0.08173 0.00017 -0.00108 -0.00113 123 2PX -0.05039 0.00039 0.00633 0.01042 -0.04747 124 2PY -0.03865 0.00055 -0.00151 -0.04779 -0.01076 125 2PZ -0.05738 -0.00007 -0.04870 0.00285 -0.00586 126 3S -0.00036 0.72396 -0.00130 0.00741 0.00818 127 3PX -0.42495 0.00678 0.09610 0.15390 -0.70822 128 3PY -0.32150 0.01101 -0.02203 -0.71453 -0.15830 129 3PZ -0.48091 -0.00061 -0.72708 0.04219 -0.08862 130 4XX -0.31377 -0.08388 -0.02170 -0.32100 -0.18875 131 4YY 0.09463 -0.09050 0.04913 -0.02505 0.06646 132 4ZZ 0.21901 -0.09601 -0.02702 0.34354 0.11936 133 4XY -0.44410 0.00242 -0.14400 0.16940 -0.40345 134 4XZ -0.09181 0.00302 0.05333 -0.19344 -0.06578 135 4YZ 0.24694 0.00127 0.44290 0.08365 -0.12972 111 112 113 114 115 V V V V V Eigenvalues -- 2.66400 2.66406 2.66410 2.71260 2.71267 1 1 C 1S -0.00003 0.00001 0.00000 0.00003 -0.00010 2 2S -0.00012 0.00010 0.00014 -0.00024 0.00080 3 2PX -0.00043 -0.03112 0.00125 0.02902 -0.06246 4 2PY 0.02115 0.00473 0.01637 0.04991 0.03344 5 2PZ 0.01356 -0.00612 0.01128 0.04160 0.00301 6 3S 0.00097 -0.00038 -0.00031 0.00000 0.00080 7 3PX 0.01064 0.67282 -0.02880 0.00185 -0.00281 8 3PY -0.45694 -0.09965 -0.35572 0.00288 0.00127 9 3PZ -0.29673 0.13437 -0.24141 0.00224 -0.00002 10 4XX -0.23692 -0.14337 -0.17925 -0.12156 -0.25736 11 4YY 0.32230 -0.00427 0.25487 0.40346 0.20519 12 4ZZ -0.08536 0.14758 -0.07566 -0.28159 0.05178 13 4XY 0.04407 0.18913 0.02438 0.05418 0.06982 14 4XZ -0.04824 0.35975 -0.05763 -0.19096 0.36304 15 4YZ 0.06307 0.01066 0.04945 -0.00206 -0.04081 16 2 H 1S -0.01910 -0.04561 -0.01255 -0.00033 -0.00540 17 2S -0.14219 -0.33957 -0.09351 0.00310 0.07018 18 3PX 0.19955 -0.00572 0.16031 0.11596 0.06909 19 3PY 0.25966 -0.11999 0.21530 0.17854 0.13496 20 3PZ 0.15719 -0.25383 0.14094 0.13548 -0.23092 21 3 H 1S 0.04005 0.00326 0.03139 0.00463 0.00244 22 2S 0.29810 0.02298 0.23438 -0.06306 -0.03244 23 3PX -0.01307 -0.50541 0.01239 0.05336 -0.24864 24 3PY -0.12156 0.03846 -0.09752 -0.14686 -0.05016 25 3PZ 0.06882 -0.11259 0.05942 0.22110 0.05025 26 4 H 1S -0.02099 0.04246 -0.01892 -0.00457 0.00299 27 2S -0.15623 0.31667 -0.14084 0.06015 -0.03848 28 3PX -0.19599 -0.12606 -0.14527 -0.02113 -0.14466 29 3PY 0.29477 0.17614 0.21916 0.22680 0.08843 30 3PZ 0.05493 0.23939 0.02839 -0.14279 0.19784 31 5 C 1S 0.00002 -0.00004 0.00000 0.00015 0.00010 32 2S -0.00041 0.00010 -0.00011 -0.00128 -0.00065 33 2PX -0.00556 0.01766 0.01203 -0.03365 -0.03547 34 2PY -0.01393 0.01380 0.01474 -0.04925 -0.02129 35 2PZ -0.02466 -0.01913 0.00388 -0.03870 0.05810 36 3S -0.00008 0.00060 0.00022 -0.00146 -0.00106 37 3PX 0.11883 -0.37735 -0.25777 -0.00131 -0.00203 38 3PY 0.29868 -0.29669 -0.31695 -0.00215 -0.00095 39 3PZ 0.53190 0.41453 -0.08543 -0.00265 0.00349 40 4XX 0.07586 0.15533 0.03663 -0.11641 -0.25267 41 4YY 0.19216 -0.24377 -0.23088 0.40332 0.20466 42 4ZZ -0.26794 0.08831 0.19424 -0.28641 0.04839 43 4XY 0.08344 -0.08901 -0.09152 0.06044 0.06726 44 4XZ -0.25154 -0.29479 -0.00950 -0.18974 0.36396 45 4YZ -0.09745 -0.08068 0.01324 -0.00596 -0.03884 46 6 C 1S 0.00002 0.00005 -0.00002 -0.00004 -0.00002 47 2S 0.00010 -0.00002 -0.00003 0.00022 -0.00002 48 2PX 0.01268 0.00871 -0.02791 -0.01821 0.06816 49 2PY -0.02134 -0.00253 -0.01319 0.05236 0.01970 50 2PZ 0.01889 0.00292 0.00611 -0.04423 -0.00499 51 3S -0.00054 -0.00143 0.00043 0.00047 0.00049 52 3PX -0.27296 -0.18736 0.60415 0.00021 0.00363 53 3PY 0.46273 0.05142 0.28594 0.00224 0.00100 54 3PZ -0.40975 -0.07098 -0.13145 -0.00161 0.00015 55 4XX 0.13083 -0.03387 0.32103 -0.12109 -0.25600 56 4YY -0.29517 -0.01732 -0.25911 0.40298 0.20553 57 4ZZ 0.16435 0.05134 -0.06187 -0.28195 0.05058 58 4XY -0.15395 -0.04359 0.03520 0.05901 0.06233 59 4XZ 0.26596 0.11110 -0.23703 -0.19476 0.36284 60 4YZ 0.04141 -0.01419 0.11665 -0.00589 -0.04466 61 7 H 1S 0.01902 0.04554 0.01254 -0.00031 -0.00526 62 2S 0.14230 0.33956 0.09341 0.00315 0.07144 63 3PX -0.24775 -0.09785 0.09054 -0.10348 0.21011 64 3PY -0.25990 0.13290 0.21564 -0.18105 -0.16868 65 3PZ -0.23153 0.08540 0.17531 -0.14392 0.05597 66 8 H 1S 0.02640 -0.03119 -0.03050 0.00478 0.00242 67 2S 0.19663 -0.23196 -0.22719 -0.06225 -0.03240 68 3PX 0.05250 0.11625 0.03101 -0.14885 -0.14010 69 3PY 0.06537 -0.11887 -0.09696 0.15935 0.09709 70 3PZ -0.38444 -0.32914 0.04204 -0.16137 0.19275 71 9 H 1S -0.04543 -0.01442 0.01802 -0.00439 0.00277 72 2S -0.33865 -0.10782 0.13369 0.06037 -0.03830 73 3PX 0.08263 0.33933 0.12274 0.07912 -0.25128 74 3PY -0.08859 0.26683 0.18164 -0.23482 -0.03948 75 3PZ 0.11158 -0.14920 -0.13624 0.10659 0.05037 76 10 H 1S -0.00536 -0.01131 0.04938 -0.00010 -0.00544 77 2S -0.04027 -0.08432 0.36849 0.00357 0.07093 78 3PX 0.14222 0.01102 0.11815 -0.07835 -0.03790 79 3PY -0.35610 -0.06177 -0.12682 0.19093 0.15916 80 3PZ 0.32558 0.09547 -0.07737 -0.14832 0.22164 81 11 H 1S -0.04000 -0.00313 -0.03148 0.00474 0.00241 82 2S -0.29827 -0.02316 -0.23430 -0.06268 -0.03260 83 3PX 0.28966 0.14326 -0.38786 -0.08599 0.23217 84 3PY 0.09915 -0.00361 0.13599 -0.14574 -0.10190 85 3PZ 0.12576 0.03774 -0.04423 -0.21282 -0.04628 86 12 H 1S 0.04549 0.01447 -0.01809 -0.00471 0.00277 87 2S 0.33868 0.10773 -0.13418 0.05882 -0.03837 88 3PX -0.17368 0.02305 -0.30269 0.06778 0.15733 89 3PY -0.18140 0.01648 -0.27963 0.22586 0.04507 90 3PZ -0.06353 -0.06655 0.24596 0.13114 -0.20162 91 13 C 1S -0.00001 -0.00002 0.00001 -0.00014 -0.00002 92 2S 0.00020 0.00000 0.00035 0.00124 0.00034 93 2PX -0.00672 0.00491 0.01486 0.02243 0.02976 94 2PY 0.01413 -0.01604 -0.01801 -0.05358 -0.03183 95 2PZ -0.00796 0.02231 -0.02139 0.04156 -0.05651 96 3S 0.00001 0.00039 -0.00058 0.00098 -0.00016 97 3PX 0.14417 -0.10822 -0.31653 0.00172 0.00200 98 3PY -0.30495 0.34525 0.38743 -0.00343 -0.00199 99 3PZ 0.17378 -0.47662 0.45826 0.00227 -0.00271 100 4XX 0.03171 0.02104 -0.17882 -0.11536 -0.25287 101 4YY -0.21952 0.26663 0.23632 0.40150 0.20315 102 4ZZ 0.18773 -0.28771 -0.05748 -0.28687 0.04962 103 4XY 0.02637 -0.05673 0.03217 0.05468 0.06568 104 4XZ 0.03137 -0.17692 0.30263 -0.18978 0.36453 105 4YZ -0.00674 0.08510 -0.17909 -0.00197 -0.04760 106 14 H 1S 0.02095 -0.04246 0.01895 -0.00430 0.00285 107 2S 0.15595 -0.31607 0.14040 0.05967 -0.03805 108 3PX -0.04359 -0.05454 0.29673 -0.12733 0.23813 109 3PY 0.16740 -0.12817 -0.34739 -0.21758 -0.09237 110 3PZ 0.10950 -0.12558 -0.12861 -0.09288 -0.04602 111 15 H 1S 0.00539 0.01132 -0.04937 -0.00014 -0.00518 112 2S 0.04083 0.08397 -0.36780 0.00324 0.07097 113 3PX -0.06496 0.16873 -0.14293 0.06543 -0.24144 114 3PY 0.20389 -0.30706 -0.08846 -0.18818 -0.12425 115 3PZ -0.17484 0.26261 0.07866 0.15435 -0.04787 116 16 H 1S -0.02636 0.03106 0.03051 0.00473 0.00241 117 2S -0.19686 0.23209 0.22738 -0.06403 -0.03319 118 3PX -0.02815 -0.01165 0.14637 0.17863 0.15590 119 3PY -0.08233 0.10768 0.06867 0.13264 0.05393 120 3PZ -0.09912 0.31492 -0.38408 0.15362 -0.19833 121 17 N 1S 0.00000 0.00001 -0.00001 -0.00002 -0.00001 122 2S 0.00012 -0.00034 -0.00004 0.00008 0.00006 123 2PX 0.00005 -0.00001 0.00002 0.00000 0.00000 124 2PY -0.00003 0.00005 0.00002 -0.00013 0.00003 125 2PZ 0.00004 0.00008 0.00003 0.00004 0.00000 126 3S -0.00043 0.00092 0.00026 0.00001 0.00008 127 3PX -0.00010 0.00014 0.00003 -0.00152 -0.00038 128 3PY 0.00026 -0.00111 0.00003 0.00053 0.00097 129 3PZ -0.00056 -0.00082 0.00042 -0.00013 -0.00038 130 4XX 0.00005 -0.00046 0.00004 -0.12065 -0.25709 131 4YY 0.00019 0.00033 0.00003 0.40830 0.20726 132 4ZZ -0.00029 0.00031 -0.00008 -0.28779 0.04977 133 4XY -0.00019 0.00004 0.00013 0.05560 0.06596 134 4XZ -0.00010 -0.00041 0.00004 -0.19365 0.36896 135 4YZ 0.00025 0.00045 -0.00034 -0.00514 -0.04323 116 117 118 119 120 V V V V V Eigenvalues -- 2.75265 2.75268 2.75280 2.95982 3.03752 1 1 C 1S 0.04687 -0.02458 -0.02040 -0.06181 -0.00501 2 2S -0.30470 0.15996 0.13324 0.46571 0.03929 3 2PX -0.04513 0.02703 -0.04543 -0.04965 0.14181 4 2PY -0.08212 -0.01713 0.03146 -0.11007 -0.02965 5 2PZ 0.07021 -0.07526 -0.05275 0.16790 0.04832 6 3S -0.57548 0.30174 0.24983 0.42192 0.03382 7 3PX -0.09678 0.06494 -0.21312 -0.02286 0.04238 8 3PY -0.14673 -0.15886 0.04556 -0.05081 -0.02009 9 3PZ 0.00716 -0.15398 -0.09025 0.07774 0.03121 10 4XX 0.07517 -0.29641 0.09587 0.06928 -0.04172 11 4YY 0.26698 0.35559 -0.01818 -0.02564 0.02029 12 4ZZ -0.20877 -0.12909 -0.13601 -0.18411 0.00402 13 4XY -0.02512 0.10004 -0.02515 -0.06245 -0.13389 14 4XZ -0.06063 0.02340 -0.40238 0.09507 0.07935 15 4YZ 0.15799 -0.09583 -0.03828 0.21018 -0.01640 16 2 H 1S 0.03390 -0.03180 0.00570 -0.17671 -0.08020 17 2S 0.12242 -0.15664 0.08059 -0.14787 -0.10701 18 3PX -0.04757 0.28213 -0.02603 0.27510 0.14184 19 3PY 0.20609 0.14267 0.04835 -0.24512 -0.11872 20 3PZ 0.12879 0.02117 0.24307 0.07761 -0.01010 21 3 H 1S 0.04430 0.00464 -0.01416 -0.17668 -0.01116 22 2S 0.19070 0.08309 -0.05020 -0.14775 -0.01629 23 3PX 0.09256 -0.10042 0.30913 -0.04688 -0.05274 24 3PY -0.24846 -0.15175 0.02275 0.23049 0.01903 25 3PZ -0.01307 0.11073 0.10920 0.29381 0.00919 26 4 H 1S 0.02034 -0.02447 -0.03415 -0.17656 0.04977 27 2S 0.03315 -0.10817 -0.18120 -0.14757 0.06299 28 3PX 0.03700 -0.23990 -0.03052 -0.31979 0.08131 29 3PY 0.14865 0.21904 -0.09569 -0.18838 0.06045 30 3PZ -0.03221 -0.00611 -0.28934 -0.06179 0.06473 31 5 C 1S -0.01796 0.03962 -0.03644 -0.06190 -0.08013 32 2S 0.11696 -0.25795 0.23653 0.46622 0.62689 33 2PX 0.04009 -0.09507 0.03037 -0.15188 -0.18651 34 2PY -0.03594 0.02763 -0.08933 0.13476 0.28277 35 2PZ -0.04998 -0.03341 0.03066 -0.04179 -0.06737 36 3S 0.22036 -0.48602 0.44788 0.42263 0.54349 37 3PX 0.06477 -0.16914 -0.06839 -0.07031 -0.28306 38 3PY -0.05855 -0.07483 -0.18390 0.06264 0.29011 39 3PZ -0.22150 -0.07413 0.06930 -0.01923 -0.08296 40 4XX -0.12956 0.10061 0.20638 -0.13257 -0.33133 41 4YY -0.05357 -0.29180 -0.32060 -0.08462 -0.11387 42 4ZZ 0.13206 0.30424 0.01068 0.07655 0.16792 43 4XY -0.04750 0.08636 -0.20170 0.23222 0.39961 44 4XZ 0.39794 0.01526 -0.08051 -0.07217 -0.15825 45 4YZ -0.03253 0.05187 -0.01567 0.06395 0.10126 46 6 C 1S -0.04047 -0.03916 0.00681 -0.06179 0.00513 47 2S 0.26336 0.25467 -0.04408 0.46556 -0.04022 48 2PX -0.02292 -0.01039 -0.05978 0.02529 0.14518 49 2PY 0.09211 0.02157 -0.02124 -0.12747 0.00361 50 2PZ 0.04722 0.10107 -0.01342 -0.16077 0.04743 51 3S 0.49648 0.48073 -0.08389 0.42173 -0.03474 52 3PX -0.05603 -0.00729 -0.23997 0.01160 0.04567 53 3PY 0.18516 -0.08539 -0.05422 -0.05887 0.01313 54 3PZ -0.03687 0.18158 -0.01491 -0.07434 0.03075 55 4XX -0.03580 -0.25018 -0.21444 0.08739 -0.00781 56 4YY -0.29880 0.28231 0.15385 -0.06645 0.02765 57 4ZZ 0.21933 -0.14355 0.07996 -0.16133 -0.00211 58 4XY -0.06905 0.03214 0.04514 0.03659 -0.14181 59 4XZ 0.10498 -0.10248 0.37366 0.04606 -0.07292 60 4YZ 0.15479 0.12653 -0.07190 -0.23326 -0.00045 61 7 H 1S -0.03135 0.03296 -0.01060 -0.17687 -0.24766 62 2S -0.16757 0.13219 0.00915 -0.14805 -0.35546 63 3PX 0.29991 -0.00848 -0.01858 0.08890 0.13656 64 3PY 0.08308 0.13780 0.20332 0.20113 0.27378 65 3PZ 0.00554 0.25222 0.05171 -0.30610 -0.46961 66 8 H 1S -0.01518 0.01045 -0.04314 -0.17686 -0.17879 67 2S -0.06153 -0.01547 -0.20498 -0.14810 -0.26522 68 3PX -0.10350 0.11068 -0.01178 -0.32168 -0.35992 69 3PY -0.05215 -0.08828 -0.27574 -0.18609 -0.17771 70 3PZ 0.31365 0.08526 -0.09261 -0.06332 -0.06918 71 9 H 1S 0.00881 0.03963 -0.02315 -0.17692 -0.23962 72 2S 0.09619 0.17604 -0.07339 -0.14818 -0.34499 73 3PX -0.23873 0.01956 0.17099 -0.04725 -0.07693 74 3PY 0.00681 0.09740 0.22217 0.23332 0.31257 75 3PZ -0.05954 -0.27305 -0.02032 0.29226 0.43659 76 10 H 1S -0.02749 -0.03252 -0.01931 -0.17657 0.08061 77 2S -0.09415 -0.12997 -0.14158 -0.14767 0.10729 78 3PX -0.04004 -0.22441 -0.13511 -0.31918 0.16358 79 3PY -0.21857 0.15106 0.04833 -0.18862 0.08716 80 3PZ 0.15430 -0.10013 0.21659 -0.06402 -0.01645 81 11 H 1S -0.04369 -0.01004 0.01317 -0.17661 0.01141 82 2S -0.20083 0.01794 0.07164 -0.14761 0.01725 83 3PX 0.13856 -0.03512 0.30541 0.08994 -0.05559 84 3PY 0.24882 -0.08235 -0.13455 0.19855 -0.00752 85 3PZ -0.00325 -0.14080 0.05842 -0.30665 0.01082 86 12 H 1S -0.01377 -0.03972 0.02050 -0.17659 -0.04933 87 2S -0.00402 -0.17729 0.12022 -0.14763 -0.06270 88 3PX -0.04692 0.25599 0.10257 0.27582 0.06722 89 3PY -0.17925 0.08507 0.13826 -0.24499 -0.07125 90 3PZ -0.03414 0.10951 -0.27183 0.07414 0.06821 91 13 C 1S 0.01155 0.02415 0.05003 -0.06190 0.08001 92 2S -0.07555 -0.15675 -0.32555 0.46630 -0.62601 93 2PX 0.02871 0.07768 0.08639 0.17643 -0.24033 94 2PY 0.02499 -0.02052 0.08013 0.10319 -0.24215 95 2PZ -0.05578 0.00876 0.03452 0.03466 -0.05163 96 3S -0.14153 -0.29705 -0.61428 0.42268 -0.54278 97 3PX 0.04308 0.16080 0.03744 0.08188 -0.33629 98 3PY 0.05748 -0.16534 0.13942 0.04776 -0.23031 99 3PZ -0.23395 0.00477 0.07654 0.01590 -0.06733 100 4XX 0.08256 0.17173 -0.20668 -0.21172 0.46204 101 4YY 0.13911 -0.35629 0.23807 -0.01093 -0.00941 102 4ZZ -0.18873 0.25306 0.11120 0.08204 -0.17567 103 4XY -0.05261 -0.14388 -0.12530 -0.20639 0.32524 104 4XZ -0.38553 -0.09297 0.06384 -0.06978 0.15233 105 4YZ 0.03597 0.01629 -0.05697 -0.04070 0.05398 106 14 H 1S -0.01538 0.02459 0.03679 -0.17698 0.23945 107 2S -0.12534 0.10922 0.13519 -0.14825 0.34454 108 3PX -0.22632 -0.09196 0.10237 0.09212 -0.13638 109 3PY 0.00567 0.21293 -0.18466 0.20143 -0.26368 110 3PZ -0.11027 0.22990 0.09922 -0.30519 0.45334 111 15 H 1S 0.02495 0.03134 0.02416 -0.17684 0.24738 112 2S 0.13983 0.15372 0.05214 -0.14799 0.35491 113 3PX 0.26200 0.10788 -0.02902 -0.04409 0.07487 114 3PY -0.17021 0.15628 -0.13444 0.23284 -0.32248 115 3PZ 0.06420 -0.25600 -0.04599 0.29306 -0.45134 116 16 H 1S 0.01455 -0.00491 0.04407 -0.17685 0.17830 117 2S 0.07115 -0.08440 0.18241 -0.14812 0.26483 118 3PX -0.06059 -0.14884 -0.01247 0.27714 -0.31590 119 3PY 0.11296 -0.15234 0.22021 -0.24383 0.24230 120 3PZ 0.31481 0.03059 -0.11885 0.07613 -0.08157 121 17 N 1S -0.00001 -0.00005 -0.00002 -0.03845 -0.00001 122 2S -0.00003 0.00008 -0.00010 0.19024 -0.00006 123 2PX -0.00384 0.00417 -0.04155 0.00002 -0.12327 124 2PY 0.00325 -0.04159 -0.00442 0.00011 0.01217 125 2PZ -0.04160 -0.00359 0.00349 0.00003 -0.02059 126 3S 0.00022 0.00038 0.00054 0.07050 0.00015 127 3PX 0.05592 -0.06058 0.61925 -0.00011 -0.35281 128 3PY -0.04877 0.61910 0.06507 0.00019 0.03513 129 3PZ 0.61974 0.05417 -0.05072 0.00001 -0.05900 130 4XX 0.00942 0.43772 0.18494 -0.04979 -0.05894 131 4YY -0.08074 0.00949 -0.07148 -0.05012 0.05372 132 4ZZ 0.07128 -0.44749 -0.11344 -0.05031 0.00507 133 4XY 0.30920 -0.12183 0.48694 -0.00010 -0.32864 134 4XZ -0.08606 0.24416 0.06948 0.00003 -0.00031 135 4YZ -0.49919 -0.15573 0.28884 -0.00007 -0.10079 121 122 123 124 125 V V V V V Eigenvalues -- 3.03760 3.03769 3.20519 3.20521 3.20524 1 1 C 1S -0.06302 0.07526 0.00001 -0.00001 -0.00005 2 2S 0.49319 -0.58897 -0.00003 -0.00002 0.00033 3 2PX -0.06942 0.08001 -0.20462 -0.47816 -0.08093 4 2PY -0.04165 0.24764 0.42238 -0.07383 -0.16398 5 2PZ 0.27562 -0.20033 0.21627 -0.19001 -0.13172 6 3S 0.42732 -0.51033 -0.00018 0.00037 0.00017 7 3PX -0.08010 0.09464 -0.23564 -0.55061 -0.09307 8 3PY -0.14000 0.23278 0.48604 -0.08529 -0.18897 9 3PZ 0.28406 -0.29686 0.24873 -0.21903 -0.15191 10 4XX 0.05429 -0.15326 -0.38159 0.22112 0.19616 11 4YY -0.09298 0.00903 0.02107 -0.11974 -0.04465 12 4ZZ -0.17947 0.40486 0.36065 -0.10125 -0.15216 13 4XY -0.10650 0.08685 0.19908 0.62513 0.12882 14 4XZ 0.10670 -0.18733 -0.17392 0.07943 0.08275 15 4YZ 0.37488 -0.31036 0.43380 0.03230 -0.13506 16 2 H 1S -0.14530 0.22872 0.37382 0.33495 -0.02015 17 2S -0.21488 0.32840 0.36026 0.32269 -0.01944 18 3PX 0.21712 -0.39785 -0.39688 -0.34158 0.02802 19 3PY -0.24381 0.31149 0.33586 0.32250 -0.00785 20 3PZ 0.06237 -0.11279 -0.11738 -0.08675 0.01498 21 3 H 1S -0.23248 0.16040 -0.44576 0.13167 0.19014 22 2S -0.32862 0.23947 -0.42934 0.12745 0.18347 23 3PX -0.05711 0.04869 -0.07072 0.04966 0.03426 24 3PY 0.35014 -0.20024 0.38992 -0.11792 -0.16671 25 3PZ 0.38701 -0.30276 0.49669 -0.14012 -0.21092 26 4 H 1S -0.14613 0.23642 0.07188 -0.46692 -0.16975 27 2S -0.21567 0.33919 0.06916 -0.45057 -0.16353 28 3PX -0.26342 0.46899 0.10163 -0.56309 -0.20698 29 3PY -0.19922 0.23964 0.02966 -0.33649 -0.11876 30 3PZ -0.05063 0.09558 0.00740 -0.11292 -0.03956 31 5 C 1S 0.05683 -0.00053 0.00002 0.00002 0.00004 32 2S -0.44472 0.00409 -0.00010 0.00010 -0.00014 33 2PX 0.25539 -0.02502 0.22873 0.17632 0.22948 34 2PY -0.06146 0.02108 0.16792 0.10698 0.36112 35 2PZ 0.04886 0.14800 -0.29058 -0.29693 0.32924 36 3S -0.38542 0.00363 -0.00014 -0.00057 -0.00044 37 3PX 0.24167 -0.00973 0.26345 0.20308 0.26422 38 3PY -0.15972 0.00818 0.19336 0.12308 0.41599 39 3PZ 0.05929 0.04852 -0.33495 -0.34240 0.37930 40 4XX 0.06460 0.00624 -0.19695 -0.12407 -0.43530 41 4YY 0.18311 0.02078 -0.02480 -0.02874 0.05679 42 4ZZ -0.05079 -0.02884 0.22216 0.15310 0.37896 43 4XY -0.34570 -0.03790 -0.06659 -0.01582 -0.36878 44 4XZ 0.05861 -0.05711 -0.17307 -0.13621 -0.15014 45 4YZ -0.10640 0.13913 -0.42362 -0.41373 0.31624 46 6 C 1S -0.05018 -0.08437 -0.00005 -0.00001 0.00000 47 2S 0.39270 0.66038 0.00028 0.00009 0.00011 48 2PX 0.05218 0.03610 -0.19137 0.33244 -0.37724 49 2PY -0.02689 -0.27797 -0.36705 0.08349 0.20127 50 2PZ -0.23932 -0.22604 0.26133 -0.01348 -0.21858 51 3S 0.34028 0.57218 0.00034 -0.00015 -0.00019 52 3PX 0.04057 0.05094 -0.22033 0.38285 -0.43451 53 3PY -0.12541 -0.28797 -0.42261 0.09619 0.23148 54 3PZ -0.22620 -0.32231 0.30102 -0.01531 -0.25136 55 4XX 0.05559 0.18931 0.41268 -0.19221 -0.06291 56 4YY -0.15021 -0.09331 -0.01500 0.06187 -0.08971 57 4ZZ -0.07905 -0.38818 -0.39836 0.12987 0.15244 58 4XY 0.05458 0.05583 -0.00722 -0.34528 0.58223 59 4XZ 0.00459 0.11490 0.25020 -0.05593 -0.13858 60 4YZ -0.32687 -0.42287 0.33837 -0.18419 -0.00477 61 7 H 1S 0.12154 0.05949 -0.37351 -0.33448 0.02010 62 2S 0.18162 0.07767 -0.36047 -0.32253 0.01950 63 3PX -0.06149 -0.07779 0.12740 0.11288 -0.01956 64 3PY -0.18170 -0.07165 0.28385 0.25221 -0.03466 65 3PZ 0.20360 0.09302 -0.43220 -0.38860 0.00679 66 8 H 1S 0.21852 0.00629 0.22569 0.15102 0.42261 67 2S 0.30807 0.00784 0.21739 0.14554 0.40728 68 3PX 0.40028 0.02073 0.27082 0.17876 0.51629 69 3PY 0.27734 0.00846 0.16040 0.10788 0.29812 70 3PZ 0.08051 -0.04768 0.06726 0.05567 0.08644 71 9 H 1S 0.13216 -0.07017 0.14749 0.18318 -0.44294 72 2S 0.19536 -0.09181 0.14267 0.17688 -0.42707 73 3PX 0.02342 0.02623 0.01081 0.02379 -0.08618 74 3PY -0.21684 0.08925 -0.14411 -0.16898 0.38202 75 3PZ -0.21034 0.13404 -0.15445 -0.19786 0.49547 76 10 H 1S -0.10708 -0.24870 -0.29707 0.31644 -0.25218 77 2S -0.15931 -0.35860 -0.28627 0.30546 -0.24319 78 3PX -0.18672 -0.48903 -0.36493 0.38390 -0.29854 79 3PY -0.15892 -0.25953 -0.19917 0.22424 -0.19598 80 3PZ -0.03267 -0.10253 -0.08146 0.07690 -0.04632 81 11 H 1S -0.20380 -0.19552 0.44520 -0.13230 -0.19104 82 2S -0.28610 -0.28890 0.42934 -0.12739 -0.18372 83 3PX 0.10810 0.10395 -0.14892 0.02595 0.08475 84 3PY 0.27718 0.21527 -0.33685 0.10180 0.14259 85 3PZ -0.35139 -0.37503 0.51688 -0.15772 -0.21685 86 12 H 1S -0.10630 -0.25715 -0.14776 -0.18359 0.44341 87 2S -0.15902 -0.36928 -0.14247 -0.17687 0.42741 88 3PX 0.14953 0.44180 0.17169 0.18459 -0.46075 89 3PY -0.18993 -0.35848 -0.12047 -0.17678 0.41328 90 3PZ 0.04458 0.12057 0.03175 0.05662 -0.12777 91 13 C 1S 0.05618 0.00959 0.00001 0.00000 0.00001 92 2S -0.43945 -0.07501 0.00003 0.00022 0.00002 93 2PX -0.25558 -0.06954 0.16655 -0.03096 0.22844 94 2PY -0.01020 -0.00845 -0.22207 -0.11510 -0.39693 95 2PZ -0.07001 0.13955 -0.18552 0.50026 0.01965 96 3S -0.38118 -0.06515 -0.00022 -0.00001 0.00001 97 3PX -0.26495 -0.05387 0.19220 -0.03554 0.26341 98 3PY -0.10896 -0.02078 -0.25609 -0.13295 -0.45758 99 3PZ -0.05853 0.04035 -0.21409 0.57623 0.02288 100 4XX 0.19147 0.01147 0.16432 0.09206 0.29784 101 4YY 0.06561 0.01651 0.01933 0.08630 0.07948 102 4ZZ -0.06265 0.00528 -0.18358 -0.17821 -0.37712 103 4XY 0.35001 0.02377 -0.12522 -0.26403 -0.34093 104 4XZ 0.04282 0.09475 0.09327 0.11365 0.20514 105 4YZ 0.06095 0.13781 -0.34554 0.56886 -0.17696 106 14 H 1S 0.11991 0.09050 -0.07128 0.46649 0.16922 107 2S 0.17891 0.12191 -0.06873 0.44972 0.16331 108 3PX -0.06677 -0.00239 0.01374 -0.15887 -0.06866 109 3PY -0.17931 -0.11477 0.07012 -0.35712 -0.11326 110 3PZ 0.19856 0.17306 -0.07508 0.53777 0.20250 111 15 H 1S 0.13013 -0.03943 0.29627 -0.31667 0.25244 112 2S 0.19234 -0.04765 0.28585 -0.30495 0.24362 113 3PX 0.03151 -0.05676 0.05036 -0.05985 0.03670 114 3PY -0.21477 0.05797 -0.25923 0.29176 -0.20613 115 3PZ -0.20485 0.05643 -0.32937 0.33963 -0.29343 116 16 H 1S 0.21697 0.02865 -0.22504 -0.15027 -0.42190 117 2S 0.30610 0.04142 -0.21726 -0.14514 -0.40735 118 3PX -0.33499 -0.03546 0.23345 0.16324 0.44012 119 3PY 0.34642 0.04043 -0.20783 -0.14042 -0.39010 120 3PZ -0.09051 -0.06237 0.07274 0.01691 0.12609 121 17 N 1S -0.00003 -0.00001 0.00000 0.00002 0.00001 122 2S -0.00001 0.00002 -0.00006 -0.00018 -0.00011 123 2PX -0.01458 0.01901 0.00001 0.00003 0.00004 124 2PY -0.12395 -0.01573 -0.00001 0.00000 -0.00002 125 2PZ 0.01359 -0.12308 -0.00004 0.00006 0.00004 126 3S 0.00024 0.00002 0.00007 0.00002 0.00017 127 3PX -0.04185 0.05456 -0.00019 -0.00025 -0.00015 128 3PY -0.35493 -0.04499 0.00076 0.00085 0.00084 129 3PZ 0.03888 -0.35253 0.00057 0.00063 -0.00018 130 4XX -0.26785 -0.03914 0.00031 0.00044 0.00047 131 4YY -0.00452 0.03445 -0.00004 0.00009 0.00001 132 4ZZ 0.27236 0.00464 -0.00017 -0.00015 -0.00034 133 4XY 0.03504 -0.09385 -0.00004 -0.00003 -0.00022 134 4XZ -0.15463 0.02488 0.00030 0.00026 0.00008 135 4YZ -0.00182 0.33346 -0.00041 -0.00046 0.00002 126 127 128 129 130 V V V V V Eigenvalues -- 3.23320 3.23325 3.23330 3.32444 3.32447 1 1 C 1S 0.02577 -0.00804 -0.01699 -0.00001 -0.00003 2 2S 0.00550 -0.00178 -0.00348 0.00006 0.00021 3 2PX -0.21854 0.26522 -0.36657 0.40723 0.04322 4 2PY 0.13963 0.34813 0.24655 -0.09261 0.34520 5 2PZ 0.22480 0.24507 -0.07787 0.05979 0.23890 6 3S -0.42915 0.13408 0.28279 0.00003 0.00009 7 3PX -0.18287 0.18710 -0.21566 0.32022 0.03374 8 3PY 0.00538 0.25631 0.21933 -0.07286 0.27143 9 3PZ 0.27974 0.12049 -0.13814 0.04694 0.18785 10 4XX -0.01515 -0.48490 -0.19237 -0.06141 -0.41007 11 4YY 0.08837 0.07184 -0.13188 0.10083 0.00628 12 4ZZ 0.17872 0.33447 0.15802 -0.03960 0.40344 13 4XY 0.15853 -0.37918 0.52824 -0.59021 -0.13766 14 4XZ -0.02285 -0.19560 -0.10888 0.06722 -0.18018 15 4YZ 0.41716 0.20728 0.16787 -0.20717 0.36662 16 2 H 1S 0.21456 -0.02143 0.43126 -0.36423 0.14161 17 2S 0.12712 -0.01128 0.27479 -0.31286 0.12174 18 3PX -0.18058 0.01664 -0.46071 0.39727 -0.15897 19 3PY 0.16085 0.00228 0.43017 -0.34025 0.12535 20 3PZ -0.04500 0.00763 -0.15510 0.09008 -0.04096 21 3 H 1S -0.27249 -0.37135 -0.14279 0.05988 -0.38630 22 2S -0.17756 -0.23053 -0.08467 0.05151 -0.33176 23 3PX -0.06491 -0.05826 -0.03013 0.00100 -0.06654 24 3PY 0.25289 0.30166 0.10380 -0.05534 0.36278 25 3PZ 0.35941 0.40433 0.12381 -0.06815 0.42522 26 4 H 1S -0.06548 0.43131 -0.20698 0.30459 0.24486 27 2S -0.04812 0.27226 -0.12490 0.26169 0.21011 28 3PX -0.13144 0.53001 -0.22166 0.37473 0.30757 29 3PY -0.07520 0.32754 -0.11997 0.21960 0.16709 30 3PZ -0.00694 0.08521 -0.03891 0.09166 0.06936 31 5 C 1S 0.00748 0.00058 0.03103 0.00001 0.00000 32 2S 0.00137 0.00017 0.00651 0.00006 -0.00001 33 2PX -0.22586 0.28829 -0.10153 0.13382 -0.25401 34 2PY -0.04369 0.38618 0.13592 0.02705 -0.31950 35 2PZ 0.44841 0.18123 -0.15236 -0.39915 -0.10687 36 3S -0.12432 -0.00981 -0.51693 -0.00020 0.00018 37 3PX -0.18348 0.18707 -0.21046 0.10521 -0.19978 38 3PY 0.00168 0.25671 0.21612 0.02133 -0.25149 39 3PZ 0.28661 0.11882 -0.13981 -0.31390 -0.08399 40 4XX 0.09923 -0.48894 0.01091 -0.06374 0.47953 41 4YY 0.06435 0.05727 0.05428 -0.04231 -0.10333 42 4ZZ -0.09046 0.43715 0.23798 0.10609 -0.37622 43 4XY -0.00183 -0.36489 0.22945 0.09198 0.32026 44 4XZ 0.13365 -0.21319 -0.09669 -0.06598 0.21635 45 4YZ 0.65682 0.12628 -0.09888 -0.61804 -0.04692 46 6 C 1S -0.02310 -0.02142 -0.00498 -0.00001 -0.00002 47 2S -0.00492 -0.00453 -0.00101 -0.00004 0.00017 48 2PX -0.25174 0.31014 -0.32069 -0.41809 0.02540 49 2PY -0.13684 0.26001 0.30557 -0.01188 0.33214 50 2PZ 0.25439 0.01438 -0.25244 -0.05630 -0.25917 51 3S 0.38472 0.35655 0.08288 0.00022 -0.00002 52 3PX -0.18363 0.18789 -0.21510 -0.32867 0.01985 53 3PY -0.00024 0.25460 0.22057 -0.00933 0.26112 54 3PZ 0.28068 0.11412 -0.14188 -0.04415 -0.20387 55 4XX 0.13667 -0.44080 -0.20790 0.14821 -0.34950 56 4YY -0.08833 -0.00690 -0.10894 -0.08856 -0.08906 57 4ZZ -0.27427 0.23829 0.26804 -0.05963 0.43827 58 4XY 0.11925 -0.31573 0.58708 0.58644 0.20381 59 4XZ 0.13420 -0.16186 -0.20359 0.07122 -0.25595 60 4YZ 0.42060 -0.11682 -0.06013 0.18734 -0.29099 61 7 H 1S 0.43974 -0.12529 -0.15518 -0.36432 0.14139 62 2S 0.27373 -0.07849 -0.10540 -0.31284 0.12164 63 3PX -0.12949 0.04348 0.04846 0.14563 -0.05199 64 3PY -0.32797 0.10709 0.16490 0.27464 -0.09957 65 3PZ 0.49275 -0.13696 -0.23366 -0.43037 0.17302 66 8 H 1S -0.13387 0.46234 -0.02936 0.05964 -0.38622 67 2S -0.08601 0.28937 -0.02737 0.05121 -0.33183 68 3PX -0.18318 0.56538 -0.10232 0.07025 -0.46926 69 3PY -0.09310 0.30661 -0.04001 0.04647 -0.29762 70 3PZ -0.02352 0.11574 -0.02446 0.02325 -0.08928 71 9 H 1S -0.34149 -0.33948 0.03633 0.30463 0.24486 72 2S -0.21622 -0.21275 0.01445 0.26154 0.21044 73 3PX -0.08197 -0.06421 -0.01155 0.03819 0.03901 74 3PY 0.31201 0.31095 0.01942 -0.26979 -0.20913 75 3PZ 0.38271 0.36281 0.00599 -0.35043 -0.28664 76 10 H 1S -0.24760 0.38120 -0.16242 -0.36429 0.14181 77 2S -0.14859 0.24456 -0.10043 -0.31295 0.12149 78 3PX -0.25270 0.48622 -0.18772 -0.45840 0.18142 79 3PY -0.15231 0.30884 -0.10232 -0.25802 0.09303 80 3PZ -0.04609 0.11887 -0.04821 -0.07139 0.03408 81 11 H 1S 0.32473 -0.20794 -0.28966 0.05929 -0.38638 82 2S 0.20966 -0.12460 -0.17993 0.05107 -0.33181 83 3PX -0.12798 0.06610 0.08546 -0.01141 0.13498 84 3PY -0.24827 0.13161 0.20370 -0.04949 0.31630 85 3PZ 0.42931 -0.19763 -0.33233 0.07058 -0.44575 86 12 H 1S 0.03360 -0.07066 0.47608 0.30488 0.24470 87 2S 0.02750 -0.03818 0.29951 0.26173 0.21031 88 3PX -0.07741 0.04572 -0.49780 -0.32380 -0.26806 89 3PY 0.06433 -0.02411 0.45662 0.28506 0.22114 90 3PZ -0.00383 0.01381 -0.11597 -0.10612 -0.08032 91 13 C 1S -0.01016 0.02888 -0.00907 0.00000 0.00002 92 2S -0.00181 0.00595 -0.00199 0.00016 -0.00016 93 2PX -0.19441 0.04048 -0.25018 -0.12322 0.18445 94 2PY 0.05425 0.24846 0.38188 0.07726 -0.35762 95 2PZ 0.44952 0.13189 -0.19944 0.39644 0.12704 96 3S 0.16888 -0.48115 0.15121 -0.00010 -0.00016 97 3PX -0.18243 0.18122 -0.21360 -0.09693 0.14509 98 3PY 0.00407 0.25462 0.22376 0.06074 -0.28115 99 3PZ 0.28572 0.11723 -0.14112 0.31207 0.09996 100 4XX -0.05197 -0.17203 -0.31626 -0.09417 0.34647 101 4YY 0.00229 0.11047 -0.13535 0.05198 0.03108 102 4ZZ -0.04942 0.34379 0.36321 0.04216 -0.37716 103 4XY -0.02345 -0.06767 0.48520 -0.07193 -0.41500 104 4XZ 0.03886 -0.12908 -0.22676 0.06760 0.24110 105 4YZ 0.66254 0.18390 -0.02140 0.62315 -0.02368 106 14 H 1S 0.37330 -0.02112 -0.30541 0.30493 0.24472 107 2S 0.23673 -0.02140 -0.18909 0.26207 0.21014 108 3PX -0.15560 0.03308 0.10220 -0.09049 -0.07913 109 3PY -0.29484 0.06029 0.22978 -0.23552 -0.17935 110 3PZ 0.43944 -0.06720 -0.32665 0.36582 0.29799 111 15 H 1S -0.40662 -0.23431 -0.11334 -0.36469 0.14137 112 2S -0.25205 -0.15483 -0.06873 -0.31331 0.12125 113 3PX -0.05276 -0.02394 -0.02029 -0.08398 0.02951 114 3PY 0.34142 0.25395 0.09563 0.32375 -0.11794 115 3PZ 0.43184 0.30445 0.10118 0.41298 -0.16643 116 16 H 1S 0.08139 0.11742 0.46182 0.05964 -0.38642 117 2S 0.05369 0.06596 0.29179 0.05118 -0.33185 118 3PX -0.10967 -0.06882 -0.51000 -0.05941 0.39941 119 3PY 0.08330 0.07369 0.41784 0.05837 -0.38149 120 3PZ -0.01624 -0.01588 -0.14140 -0.02641 0.10956 121 17 N 1S 0.00000 -0.00003 -0.00002 0.00000 -0.00001 122 2S 0.00001 0.00012 0.00009 -0.00001 0.00005 123 2PX 0.01309 -0.01326 0.01531 0.00000 -0.00001 124 2PY -0.00018 -0.01825 -0.01569 0.00000 -0.00002 125 2PZ -0.02016 -0.00838 0.01001 0.00000 0.00000 126 3S -0.00003 0.00034 0.00003 -0.00003 0.00006 127 3PX -0.27752 0.28234 -0.32369 0.00004 0.00083 128 3PY 0.00428 0.38709 0.33391 0.00039 0.00018 129 3PZ 0.42894 0.17847 -0.21259 -0.00037 0.00003 130 4XX -0.02127 0.19982 0.08881 -0.08160 0.07820 131 4YY -0.00840 -0.02942 0.04070 0.02626 -0.17998 132 4ZZ 0.02967 -0.17079 -0.12977 0.05539 0.10166 133 4XY -0.03178 0.14217 -0.23067 0.01780 -0.02985 134 4XZ -0.03573 0.08807 0.08011 0.16330 0.02627 135 4YZ -0.27183 -0.05044 0.00157 -0.01563 0.00725 131 132 133 134 135 V V V V V Eigenvalues -- 3.96319 4.31128 4.33169 4.33175 4.33176 1 1 C 1S -0.09706 0.20411 0.22444 -0.10785 -0.36946 2 2S 0.66361 -1.34091 -1.10322 0.53066 1.81621 3 2PX 0.00932 -0.00878 -0.05144 0.01625 -0.03142 4 2PY 0.02066 -0.01947 -0.01562 -0.05048 0.01528 5 2PZ -0.03164 0.02954 -0.01575 -0.03296 -0.01526 6 3S -0.80023 -1.16352 -1.16869 0.56139 1.92346 7 3PX -0.08740 -0.02347 0.23329 -0.06485 0.25666 8 3PY -0.19312 -0.05108 -0.02631 0.33232 0.10019 9 3PZ 0.29463 0.07862 0.25844 0.09962 -0.19762 10 4XX -0.50372 0.91263 0.97368 -0.39995 -1.52714 11 4YY -0.42788 0.92232 0.90347 -0.41519 -1.51095 12 4ZZ -0.30095 0.93880 0.84081 -0.49143 -1.43621 13 4XY 0.04995 0.00644 0.06974 -0.00264 0.07887 14 4XZ -0.07605 -0.00976 0.01305 0.02379 -0.05345 15 4YZ -0.16833 -0.02184 0.05154 -0.09341 -0.06184 16 2 H 1S 0.15521 -0.09937 -0.09891 0.04900 0.15693 17 2S 0.02951 0.18056 0.07666 0.02279 -0.34964 18 3PX -0.08938 0.09552 0.08804 -0.05286 -0.22578 19 3PY 0.05776 -0.09129 -0.09753 -0.00146 0.15544 20 3PZ 0.00061 0.03420 -0.01295 -0.02307 -0.02720 21 3 H 1S 0.15532 -0.09937 -0.09779 0.04265 0.15954 22 2S 0.02950 0.18017 0.11589 -0.22626 -0.25335 23 3PX 0.00697 -0.01864 -0.05318 0.02128 -0.00655 24 3PY -0.08460 0.07734 0.10668 -0.08445 -0.17909 25 3PZ -0.06428 0.11082 0.08292 -0.07890 -0.17220 26 4 H 1S 0.15514 -0.09939 -0.09316 0.04775 0.16078 27 2S 0.02931 0.18023 0.29577 -0.03136 -0.20141 28 3PX 0.08860 -0.11541 -0.16655 0.07567 0.18581 29 3PY 0.04065 -0.07136 -0.07786 -0.01254 0.11306 30 3PZ 0.04241 -0.01517 -0.05488 0.00283 0.08112 31 5 C 1S -0.09712 0.20516 -0.30633 0.30785 -0.09711 32 2S 0.66405 -1.34615 1.50572 -1.51282 0.47768 33 2PX 0.02863 -0.02681 -0.00154 -0.02897 -0.03457 34 2PY -0.02535 0.02371 -0.02989 -0.02487 -0.03120 35 2PZ 0.00783 -0.00736 -0.03727 -0.02839 0.04205 36 3S -0.79983 -1.16884 1.59442 -1.60221 0.50544 37 3PX -0.26591 -0.07089 0.21941 -0.05197 0.25797 38 3PY 0.23588 0.06365 -0.02224 0.32492 0.11284 39 3PZ -0.07319 -0.01973 0.26388 0.09852 -0.21364 40 4XX -0.34247 0.93776 -1.17277 1.26974 -0.32079 41 4YY -0.38105 0.93264 -1.24495 1.20477 -0.40354 42 4ZZ -0.50989 0.91604 -1.29183 1.25312 -0.45200 43 4XY -0.18564 -0.02378 -0.04067 0.11484 -0.01146 44 4XZ 0.05758 0.00738 0.04662 0.00433 0.02332 45 4YZ -0.05112 -0.00654 -0.07860 -0.01034 0.07656 46 6 C 1S -0.09709 0.20436 -0.20048 -0.36301 0.16259 47 2S 0.66378 -1.34211 0.98520 1.78470 -0.79875 48 2PX -0.00475 0.00445 -0.04627 0.00359 -0.04369 49 2PY 0.02397 -0.02258 0.02795 -0.02061 -0.03797 50 2PZ 0.03028 -0.02831 -0.02038 0.03332 0.01591 51 3S -0.80011 -1.16482 1.04376 1.88991 -0.84676 52 3PX 0.04432 0.01176 0.23193 -0.06127 0.26030 53 3PY -0.22378 -0.05925 -0.03835 0.32413 0.11498 54 3PZ -0.28230 -0.07570 0.25904 0.08159 -0.20647 55 4XX -0.51842 0.91182 -0.85056 -1.49049 0.72381 56 4YY -0.39523 0.92760 -0.83076 -1.43725 0.66683 57 4ZZ -0.31930 0.93731 -0.74627 -1.46862 0.57791 58 4XY -0.02934 -0.00378 0.08243 -0.04368 0.05190 59 4XZ -0.03691 -0.00472 -0.00831 0.00180 0.05377 60 4YZ 0.18686 0.02418 0.04842 0.11420 0.01099 61 7 H 1S 0.15527 -0.09983 0.13309 -0.13257 0.03791 62 2S 0.02936 0.18082 -0.17678 0.22172 -0.21970 63 3PX -0.04809 0.02565 -0.09002 0.06184 -0.04298 64 3PY -0.04107 0.07690 -0.10945 0.06649 -0.05780 65 3PZ 0.08561 -0.11064 0.13827 -0.19170 0.08377 66 8 H 1S 0.15525 -0.09981 0.13361 -0.12996 0.04450 67 2S 0.02943 0.18143 -0.15506 0.32148 0.03039 68 3PX 0.07482 -0.12047 0.14952 -0.17904 0.01769 69 3PY 0.07462 -0.06100 0.11879 -0.14964 0.02699 70 3PZ 0.01304 -0.02412 -0.00385 -0.05168 0.04206 71 9 H 1S 0.15534 -0.09978 0.12893 -0.13508 0.04306 72 2S 0.02939 0.18098 -0.33477 0.12681 -0.02179 73 3PX -0.00723 -0.02280 -0.00052 -0.01134 -0.03329 74 3PY -0.05078 0.08831 -0.13257 0.08251 -0.05756 75 3PZ -0.09332 0.10241 -0.20171 0.16171 -0.02502 76 10 H 1S 0.15524 -0.09950 0.08835 0.15679 -0.06648 77 2S 0.02942 0.18052 -0.06551 -0.24804 0.25101 78 3PX 0.09918 -0.11237 0.09131 0.22949 -0.12912 79 3PY 0.03838 -0.07220 0.07337 0.07859 -0.07812 80 3PZ -0.00363 -0.02908 -0.02085 0.02795 0.00361 81 11 H 1S 0.15531 -0.09949 0.08789 0.15414 -0.07297 82 2S 0.02946 0.18025 -0.08687 -0.34823 0.00093 83 3PX -0.02341 0.03293 -0.06836 -0.05211 -0.01096 84 3PY -0.07756 0.06543 -0.07603 -0.17916 0.05509 85 3PZ 0.06908 -0.11528 0.07446 0.19794 -0.05889 86 12 H 1S 0.15520 -0.09947 0.08270 0.15805 -0.07047 87 2S 0.02940 0.18073 -0.28408 -0.19396 0.10193 88 3PX -0.07896 0.09895 -0.13470 -0.18152 0.04652 89 3PY 0.05526 -0.09214 0.10046 0.11617 -0.09097 90 3PZ -0.04508 0.01991 -0.05633 -0.07158 0.05613 91 13 C 1S -0.09713 0.20501 0.28274 0.16178 0.30329 92 2S 0.66404 -1.34545 -1.39012 -0.79468 -1.49063 93 2PX -0.03331 0.03111 0.00135 0.03618 -0.00107 94 2PY -0.01953 0.01805 0.03110 -0.04628 0.00714 95 2PZ -0.00652 0.00617 -0.03986 -0.01245 0.04764 96 3S -0.79991 -1.16816 -1.47135 -0.84222 -1.57838 97 3PX 0.30883 0.08253 0.21822 -0.07041 0.24813 98 3PY 0.18071 0.04868 -0.03948 0.33153 0.10244 99 3PZ 0.06087 0.01617 0.26434 0.09411 -0.21503 100 4XX -0.27913 0.94537 1.06494 0.68906 1.16159 101 4YY -0.43993 0.92458 1.15436 0.64294 1.24253 102 4ZZ -0.51423 0.91485 1.20491 0.62666 1.26855 103 4XY 0.16510 0.02116 -0.01391 -0.08892 -0.08284 104 4XZ 0.05564 0.00719 -0.06054 0.00908 0.00310 105 4YZ 0.03252 0.00424 -0.06190 -0.05901 0.06101 106 14 H 1S 0.15532 -0.09971 -0.11866 -0.07014 -0.13316 107 2S 0.02945 0.18095 0.32336 0.09723 0.12027 108 3PX -0.00278 0.03970 0.02224 0.03581 0.00655 109 3PY -0.04571 0.07552 0.11384 0.01109 0.09659 110 3PZ 0.09615 -0.10715 -0.19535 -0.10864 -0.14922 111 15 H 1S 0.15528 -0.09978 -0.12283 -0.07263 -0.12803 112 2S 0.02935 0.18098 0.16574 0.00242 0.31786 113 3PX 0.03810 -0.00875 -0.06189 -0.01444 -0.05621 114 3PY -0.05507 0.08679 0.12801 0.01958 0.11781 115 3PZ -0.08274 0.10571 0.11768 0.07834 0.19652 116 16 H 1S 0.15524 -0.09976 -0.12381 -0.06604 -0.13056 117 2S 0.02933 0.18099 0.12654 0.25217 0.22176 118 3PX -0.05789 0.10570 0.10978 0.09901 0.11917 119 3PY 0.08746 -0.08270 -0.13205 -0.11318 -0.15608 120 3PZ -0.01783 0.02846 0.00047 0.00961 0.07489 121 17 N 1S -0.52075 -0.23080 -0.00008 0.00030 0.00016 122 2S 0.33895 0.44259 0.00020 -0.00060 -0.00032 123 2PX 0.00001 -0.00004 0.00943 -0.00265 0.01068 124 2PY 0.00007 0.00001 -0.00130 0.01374 0.00451 125 2PZ -0.00001 -0.00002 0.01093 0.00391 -0.00872 126 3S 5.35081 2.48683 0.00084 -0.00340 -0.00181 127 3PX -0.00013 -0.00002 -0.08164 0.02266 -0.09200 128 3PY -0.00041 -0.00029 0.01093 -0.11808 -0.03909 129 3PZ -0.00003 0.00005 -0.09382 -0.03340 0.07470 130 4XX -1.58659 -0.86814 -0.02621 -0.13819 -0.07591 131 4YY -1.58653 -0.86781 0.03682 0.00005 0.00499 132 4ZZ -1.58650 -0.86741 -0.01162 0.14153 0.07267 133 4XY -0.00003 0.00003 -0.18365 0.03832 -0.06842 134 4XZ -0.00003 -0.00019 0.01764 -0.07362 -0.05086 135 4YZ 0.00002 -0.00002 0.07664 0.09154 -0.16346 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.05908 0.31572 3 2PX 0.00412 -0.00680 0.43040 4 2PY 0.00911 -0.01501 -0.01754 0.39958 5 2PZ -0.01390 0.02292 0.02676 0.05914 0.34809 6 3S -0.17761 0.28732 -0.01795 -0.03972 0.06060 7 3PX 0.00041 -0.00173 0.19426 -0.01491 0.02278 8 3PY 0.00090 -0.00383 -0.01495 0.16803 0.05035 9 3PZ -0.00137 0.00584 0.02276 0.05037 0.12419 10 4XX -0.01405 -0.00775 -0.00334 -0.01694 -0.00196 11 4YY -0.01403 -0.00792 0.00294 0.00349 0.00332 12 4ZZ -0.01400 -0.00819 0.00160 0.01614 -0.00545 13 4XY 0.00001 -0.00011 -0.01794 0.00413 -0.00915 14 4XZ -0.00002 0.00017 -0.00475 -0.00916 0.00258 15 4YZ -0.00004 0.00037 -0.00916 0.00135 0.02026 16 2 H 1S -0.05842 0.11410 0.20707 -0.17159 0.04322 17 2S -0.01082 0.03058 0.15221 -0.12515 0.03058 18 3PX 0.00442 -0.00804 -0.00046 0.00627 -0.00124 19 3PY -0.00354 0.00661 0.00748 0.00002 0.00315 20 3PZ 0.00077 -0.00161 -0.00266 0.00407 0.00480 21 3 H 1S -0.05842 0.11411 -0.03044 0.17931 0.20275 22 2S -0.01083 0.03059 -0.02198 0.13225 0.14759 23 3PX -0.00060 0.00116 0.00713 0.00104 0.00228 24 3PY 0.00389 -0.00699 0.00057 0.00141 -0.00493 25 3PZ 0.00415 -0.00780 0.00209 -0.00695 -0.00417 26 4 H 1S -0.05842 0.11410 -0.23189 -0.12987 -0.05958 27 2S -0.01082 0.03057 -0.16977 -0.09453 -0.04480 28 3PX -0.00486 0.00897 -0.00366 -0.00669 -0.00200 29 3PY -0.00265 0.00499 -0.00742 0.00270 -0.00034 30 3PZ -0.00140 0.00237 -0.00039 0.00075 0.00533 31 5 C 1S -0.00341 0.00556 -0.00634 0.00880 -0.00549 32 2S 0.00556 -0.01313 0.01476 -0.02036 0.01259 33 2PX 0.00071 -0.00150 -0.00583 -0.02178 0.01168 34 2PY -0.00812 0.01874 -0.01526 0.01749 -0.03706 35 2PZ 0.00902 -0.02091 0.00404 -0.03208 0.01071 36 3S 0.01193 -0.01698 0.04596 -0.04444 0.01704 37 3PX -0.00233 0.00412 0.00270 -0.01737 -0.00007 38 3PY -0.00580 0.00877 -0.01210 0.00564 -0.02556 39 3PZ 0.00863 -0.01350 -0.00627 -0.02144 0.00624 40 4XX 0.00047 -0.00168 -0.00020 -0.00390 0.00415 41 4YY -0.00051 0.00075 0.00008 0.00199 -0.00296 42 4ZZ -0.00124 0.00236 -0.00086 0.00415 -0.00308 43 4XY -0.00054 0.00115 -0.00057 0.00076 -0.00119 44 4XZ 0.00018 -0.00031 0.00127 0.00101 -0.00210 45 4YZ 0.00106 -0.00260 0.00128 -0.00520 0.00565 46 6 C 1S -0.00341 0.00556 0.00225 -0.00393 -0.01129 47 2S 0.00556 -0.01314 -0.00516 0.00923 0.02607 48 2PX -0.00295 0.00683 -0.01994 0.00188 -0.01659 49 2PY -0.00271 0.00643 -0.00065 -0.00848 0.00894 50 2PZ 0.01148 -0.02653 -0.01759 -0.00193 0.05075 51 3S 0.01193 -0.01699 -0.00905 0.03699 0.05409 52 3PX -0.00258 0.00402 -0.02086 0.00348 -0.01181 53 3PY -0.00543 0.00894 0.00139 0.00633 0.00620 54 3PZ 0.00879 -0.01341 -0.01262 -0.00268 0.02906 55 4XX -0.00015 -0.00024 -0.00041 0.00060 0.00071 56 4YY 0.00014 -0.00096 -0.00131 -0.00271 0.00498 57 4ZZ -0.00127 0.00262 0.00240 0.00189 -0.00869 58 4XY -0.00026 0.00057 -0.00047 -0.00033 -0.00091 59 4XZ 0.00045 -0.00110 -0.00037 -0.00040 0.00332 60 4YZ 0.00120 -0.00271 -0.00134 0.00017 0.00493 61 7 H 1S -0.00758 0.01738 -0.00514 0.02484 -0.02528 62 2S -0.00749 0.01902 -0.01563 0.03918 -0.03405 63 3PX -0.00016 0.00027 0.00008 -0.00036 0.00010 64 3PY 0.00010 -0.00024 -0.00035 -0.00004 -0.00009 65 3PZ 0.00001 0.00008 0.00009 -0.00009 -0.00032 66 8 H 1S 0.00378 -0.00865 0.00996 -0.00517 0.01256 67 2S 0.00094 -0.00413 -0.00463 -0.00893 0.00514 68 3PX 0.00025 -0.00052 0.00041 -0.00039 0.00058 69 3PY 0.00013 -0.00009 0.00087 0.00068 -0.00011 70 3PZ -0.00007 -0.00023 -0.00046 -0.00084 0.00032 71 9 H 1S 0.00377 -0.00863 0.00265 -0.01635 0.00304 72 2S 0.00094 -0.00412 -0.00003 -0.00188 0.01109 73 3PX 0.00011 -0.00014 -0.00003 -0.00019 0.00027 74 3PY -0.00009 0.00049 -0.00016 0.00045 -0.00104 75 3PZ -0.00026 0.00027 -0.00021 0.00068 0.00099 76 10 H 1S 0.00379 -0.00869 0.00496 0.00228 0.01600 77 2S 0.00095 -0.00416 -0.00744 -0.00476 0.00708 78 3PX 0.00020 -0.00040 0.00048 0.00042 0.00045 79 3PY 0.00022 -0.00028 0.00031 0.00016 0.00039 80 3PZ -0.00003 -0.00031 -0.00105 -0.00060 0.00077 81 11 H 1S -0.00759 0.01739 0.00849 0.00463 -0.03449 82 2S -0.00750 0.01903 0.01212 -0.00200 -0.05282 83 3PX 0.00001 -0.00005 -0.00034 -0.00005 -0.00007 84 3PY -0.00015 0.00022 -0.00005 -0.00003 0.00037 85 3PZ -0.00011 0.00029 -0.00007 0.00035 0.00009 86 12 H 1S 0.00376 -0.00862 -0.01094 0.00379 0.01218 87 2S 0.00094 -0.00412 0.00258 -0.00571 0.00934 88 3PX -0.00012 0.00044 0.00020 -0.00009 -0.00064 89 3PY 0.00025 -0.00036 -0.00048 0.00029 0.00030 90 3PZ -0.00011 -0.00012 0.00065 -0.00088 0.00093 91 13 C 1S -0.00341 0.00556 0.00958 0.00727 -0.00178 92 2S 0.00556 -0.01313 -0.02221 -0.01678 0.00399 93 2PX -0.00605 0.01389 0.01555 0.03496 -0.01821 94 2PY -0.00747 0.01726 0.03101 0.00739 -0.02291 95 2PZ 0.00744 -0.01733 -0.00951 -0.01705 -0.00055 96 3S 0.01192 -0.01697 -0.05592 -0.03469 -0.00676 97 3PX -0.00278 0.00388 0.00943 0.02465 -0.00466 98 3PY -0.00576 0.00879 0.02142 -0.00166 -0.01713 99 3PZ 0.00852 -0.01356 0.00242 -0.01238 0.00680 100 4XX 0.00023 -0.00099 -0.00093 -0.00084 0.00035 101 4YY -0.00057 0.00084 0.00149 0.00153 -0.00237 102 4ZZ -0.00095 0.00158 0.00152 0.00125 0.00086 103 4XY -0.00019 0.00059 0.00165 0.00231 -0.00204 104 4XZ 0.00088 -0.00213 -0.00311 -0.00477 0.00475 105 4YZ 0.00107 -0.00254 -0.00410 -0.00360 0.00323 106 14 H 1S -0.00759 0.01738 0.02013 0.02240 -0.01942 107 2S -0.00749 0.01902 0.03582 0.03419 -0.02210 108 3PX 0.00016 -0.00032 0.00020 0.00031 0.00012 109 3PY 0.00007 -0.00019 0.00031 -0.00017 0.00007 110 3PZ 0.00008 -0.00006 0.00013 0.00007 -0.00031 111 15 H 1S 0.00377 -0.00865 -0.00664 -0.01545 0.00092 112 2S 0.00095 -0.00414 -0.00523 -0.00136 0.00995 113 3PX 0.00000 0.00009 0.00029 -0.00007 -0.00081 114 3PY -0.00008 0.00047 0.00064 0.00036 -0.00075 115 3PZ -0.00028 0.00032 -0.00003 0.00069 0.00076 116 16 H 1S 0.00378 -0.00864 -0.01523 -0.00273 0.00668 117 2S 0.00094 -0.00413 0.00019 -0.00936 0.00627 118 3PX -0.00017 0.00054 0.00045 0.00079 -0.00057 119 3PY 0.00017 -0.00020 -0.00070 0.00071 -0.00037 120 3PZ -0.00017 0.00002 0.00038 -0.00065 0.00025 121 17 N 1S 0.00668 -0.01105 -0.01252 -0.02768 0.04223 122 2S -0.00964 0.01516 0.02754 0.06090 -0.09292 123 2PX 0.01384 -0.02811 -0.01778 -0.04405 0.06724 124 2PY 0.03061 -0.06215 -0.04407 -0.09530 0.14869 125 2PZ -0.04674 0.09490 0.06728 0.14878 -0.22490 126 3S 0.00460 -0.01275 0.03738 0.08258 -0.12596 127 3PX 0.00534 -0.01153 0.00192 -0.02781 0.04253 128 3PY 0.01183 -0.02552 -0.02788 -0.04712 0.09401 129 3PZ -0.01805 0.03897 0.04252 0.09408 -0.12905 130 4XX 0.00218 -0.00432 -0.00664 -0.00389 0.00284 131 4YY -0.00005 -0.00025 0.00115 -0.00966 -0.00238 132 4ZZ -0.00378 0.00656 0.00387 0.00996 0.00502 133 4XY -0.00146 0.00267 -0.00771 -0.00013 -0.00482 134 4XZ 0.00223 -0.00408 0.00819 -0.00482 0.00301 135 4YZ 0.00494 -0.00903 -0.00482 0.00217 0.00828 6 7 8 9 10 6 3S 0.29852 7 3PX -0.00308 0.08960 8 3PY -0.00682 -0.00856 0.07456 9 3PZ 0.01038 0.01305 0.02888 0.04942 10 4XX -0.00450 -0.00129 -0.00689 -0.00219 0.00120 11 4YY -0.00635 0.00137 0.00131 0.00142 0.00017 12 4ZZ -0.00943 0.00016 0.00612 -0.00005 -0.00054 13 4XY -0.00121 -0.00862 0.00128 -0.00339 0.00008 14 4XZ 0.00185 -0.00151 -0.00339 -0.00012 0.00039 15 4YZ 0.00408 -0.00339 0.00266 0.00639 0.00012 16 2 H 1S 0.11621 0.09864 -0.07157 0.00856 0.00268 17 2S 0.03285 0.07203 -0.05285 0.00692 0.00305 18 3PX -0.00802 -0.00040 0.00250 0.00005 -0.00008 19 3PY 0.00612 0.00347 0.00009 0.00135 -0.00023 20 3PZ -0.00105 -0.00110 0.00209 0.00187 -0.00009 21 3 H 1S 0.11621 -0.01064 0.08994 0.08200 -0.00977 22 2S 0.03284 -0.00798 0.06543 0.06071 -0.00614 23 3PX 0.00098 0.00327 0.00043 0.00111 -0.00014 24 3PY -0.00718 0.00005 0.00016 -0.00158 0.00008 25 3PZ -0.00709 0.00095 -0.00320 -0.00188 0.00046 26 4 H 1S 0.11621 -0.10337 -0.05235 -0.03873 0.00539 27 2S 0.03285 -0.07590 -0.03876 -0.02770 0.00550 28 3PX 0.00861 -0.00156 -0.00282 -0.00133 0.00010 29 3PY 0.00453 -0.00341 0.00126 -0.00016 -0.00016 30 3PZ 0.00285 -0.00003 0.00072 0.00186 -0.00007 31 5 C 1S 0.01193 -0.00767 0.00702 -0.00237 -0.00068 32 2S -0.01700 0.01224 -0.01077 0.00324 0.00096 33 2PX 0.01182 0.00288 -0.01757 0.00004 -0.00165 34 2PY 0.03745 -0.01224 0.00568 -0.02546 -0.00019 35 2PZ -0.05327 -0.00616 -0.02142 0.00600 0.00052 36 3S -0.01414 0.02515 -0.01731 0.00103 0.00250 37 3PX 0.01266 0.00367 -0.00982 -0.00404 -0.00032 38 3PY 0.01271 -0.00750 -0.00066 -0.01302 -0.00049 39 3PZ -0.02474 -0.00675 -0.01123 0.00185 0.00075 40 4XX -0.00200 -0.00007 -0.00167 0.00177 0.00028 41 4YY -0.00055 -0.00003 0.00064 -0.00038 -0.00025 42 4ZZ 0.00313 -0.00079 0.00172 -0.00152 -0.00017 43 4XY 0.00253 -0.00044 0.00115 -0.00111 0.00020 44 4XZ -0.00219 0.00038 -0.00021 -0.00028 -0.00006 45 4YZ -0.00272 0.00043 -0.00174 0.00181 0.00031 46 6 C 1S 0.01192 0.00135 -0.00635 -0.00845 -0.00005 47 2S -0.01697 -0.00197 0.01035 0.01285 -0.00047 48 2PX 0.01607 -0.02090 0.00341 -0.01172 0.00040 49 2PY 0.03115 0.00136 0.00637 0.00650 0.00043 50 2PZ -0.05610 -0.01255 -0.00238 0.02906 -0.00125 51 3S -0.01411 -0.00228 0.02337 0.01952 -0.00119 52 3PX 0.00692 -0.01488 0.00259 -0.00637 -0.00007 53 3PY 0.02122 0.00168 0.00791 0.00273 -0.00013 54 3PZ -0.02083 -0.00672 -0.00118 0.01180 -0.00023 55 4XX -0.00079 0.00005 -0.00012 -0.00003 0.00001 56 4YY 0.00004 -0.00044 -0.00095 0.00163 0.00017 57 4ZZ 0.00133 0.00050 0.00028 -0.00240 -0.00020 58 4XY 0.00125 -0.00003 -0.00007 -0.00058 0.00015 59 4XZ -0.00112 -0.00043 -0.00009 0.00094 0.00016 60 4YZ -0.00485 -0.00072 0.00000 0.00303 -0.00005 61 7 H 1S 0.03879 0.00216 0.01109 -0.01469 -0.00098 62 2S 0.03449 -0.00554 0.01680 -0.01546 -0.00173 63 3PX 0.00052 0.00005 -0.00025 -0.00004 -0.00004 64 3PY -0.00072 -0.00044 -0.00009 -0.00001 0.00000 65 3PZ 0.00045 0.00019 -0.00016 -0.00035 0.00000 66 8 H 1S -0.01853 0.00592 0.00273 0.00879 0.00185 67 2S -0.01052 -0.00198 -0.00055 0.00411 0.00178 68 3PX -0.00092 0.00041 -0.00008 0.00039 0.00005 69 3PY -0.00010 0.00037 0.00033 -0.00006 0.00000 70 3PZ -0.00087 -0.00033 -0.00042 0.00016 0.00004 71 9 H 1S -0.01852 -0.00260 -0.01041 -0.00237 0.00067 72 2S -0.01052 -0.00295 -0.00212 0.00277 -0.00002 73 3PX -0.00004 0.00004 -0.00026 -0.00001 -0.00004 74 3PY 0.00124 -0.00003 0.00030 -0.00046 -0.00002 75 3PZ 0.00026 -0.00010 0.00042 0.00056 -0.00005 76 10 H 1S -0.01857 0.00817 -0.00051 0.00731 0.00014 77 2S -0.01055 0.00019 -0.00372 0.00267 0.00079 78 3PX -0.00082 0.00030 0.00018 0.00023 -0.00003 79 3PY -0.00025 0.00036 0.00021 0.00029 0.00000 80 3PZ -0.00093 -0.00045 -0.00030 0.00040 0.00001 81 11 H 1S 0.03878 0.00453 0.00755 -0.01630 0.00028 82 2S 0.03448 0.00538 0.00056 -0.02286 0.00015 83 3PX -0.00018 -0.00038 -0.00008 -0.00008 -0.00001 84 3PY 0.00033 -0.00001 -0.00004 0.00018 -0.00002 85 3PZ 0.00093 -0.00005 0.00050 0.00004 -0.00001 86 12 H 1S -0.01848 -0.01048 0.00124 0.00294 -0.00030 87 2S -0.01051 -0.00202 -0.00352 0.00215 -0.00001 88 3PX 0.00108 0.00014 0.00000 -0.00029 0.00002 89 3PY -0.00043 -0.00045 0.00030 0.00014 -0.00001 90 3PZ -0.00050 0.00028 -0.00041 0.00046 0.00001 91 13 C 1S 0.01192 0.00905 0.00540 0.00154 -0.00137 92 2S -0.01697 -0.01415 -0.00820 -0.00291 0.00267 93 2PX 0.01965 0.00963 0.02471 -0.00457 -0.00406 94 2PY 0.03673 0.02157 -0.00169 -0.01695 -0.00430 95 2PZ -0.05139 0.00252 -0.01216 0.00663 0.00166 96 3S -0.01410 -0.02571 -0.01240 -0.01086 0.00348 97 3PX 0.00197 0.00367 0.01293 0.00163 -0.00186 98 3PY 0.01375 0.01155 -0.00466 -0.00910 -0.00167 99 3PZ -0.02721 0.00474 -0.00702 0.00586 0.00110 100 4XX -0.00275 -0.00071 -0.00108 0.00074 0.00017 101 4YY -0.00003 0.00049 0.00074 -0.00038 -0.00011 102 4ZZ 0.00337 0.00119 0.00086 -0.00006 -0.00029 103 4XY -0.00050 -0.00002 0.00022 -0.00023 0.00000 104 4XZ -0.00169 -0.00140 -0.00162 0.00166 0.00035 105 4YZ -0.00350 -0.00163 -0.00158 0.00127 0.00030 106 14 H 1S 0.03878 0.00657 0.01063 -0.01369 -0.00267 107 2S 0.03447 0.01473 0.01480 -0.01077 -0.00329 108 3PX -0.00079 0.00014 0.00024 0.00027 -0.00002 109 3PY -0.00060 0.00036 -0.00022 0.00015 -0.00002 110 3PZ 0.00014 0.00001 -0.00003 -0.00032 -0.00003 111 15 H 1S -0.01850 0.00148 -0.01074 -0.00136 0.00052 112 2S -0.01051 0.00101 -0.00246 0.00376 -0.00037 113 3PX 0.00015 0.00016 0.00008 -0.00028 -0.00003 114 3PY 0.00122 0.00026 0.00023 -0.00036 -0.00008 115 3PZ 0.00031 -0.00003 0.00050 0.00051 -0.00002 116 16 H 1S -0.01855 -0.00863 0.00413 0.00538 0.00126 117 2S -0.01054 -0.00021 -0.00072 0.00452 0.00064 118 3PX 0.00117 0.00038 0.00026 -0.00030 -0.00013 119 3PY -0.00030 -0.00033 0.00037 -0.00015 -0.00003 120 3PZ -0.00038 0.00035 -0.00040 0.00016 0.00002 121 17 N 1S 0.02245 -0.00048 -0.00105 0.00160 0.00243 122 2S -0.05584 0.00113 0.00247 -0.00376 -0.00496 123 2PX -0.01417 -0.02036 -0.01135 0.01736 0.00841 124 2PY -0.03144 -0.01140 -0.04036 0.03841 0.00786 125 2PZ 0.04800 0.01738 0.03844 -0.07385 -0.00783 126 3S -0.09907 0.00212 0.00464 -0.00704 -0.00588 127 3PX -0.00271 -0.00631 -0.00738 0.01132 0.00478 128 3PY -0.00607 -0.00743 -0.01936 0.02502 0.00392 129 3PZ 0.00926 0.01131 0.02504 -0.04117 -0.00455 130 4XX -0.00352 -0.00305 -0.00099 0.00040 0.00051 131 4YY 0.00081 0.00081 -0.00448 -0.00218 0.00030 132 4ZZ 0.00806 0.00213 0.00522 0.00217 -0.00060 133 4XY 0.00285 -0.00371 -0.00023 -0.00220 0.00014 134 4XZ -0.00434 0.00439 -0.00219 0.00130 0.00030 135 4YZ -0.00960 -0.00219 0.00141 0.00345 0.00017 11 12 13 14 15 11 4YY 0.00058 12 4ZZ 0.00021 0.00152 13 4XY -0.00015 0.00016 0.00122 14 4XZ 0.00001 -0.00053 -0.00016 0.00053 15 4YZ -0.00003 -0.00039 -0.00013 0.00027 0.00169 16 2 H 1S -0.00176 -0.00939 -0.01170 0.00252 -0.00227 17 2S 0.00019 -0.00587 -0.00902 0.00229 -0.00197 18 3PX 0.00021 0.00045 0.00011 -0.00015 -0.00007 19 3PY -0.00008 -0.00014 -0.00037 -0.00007 -0.00003 20 3PZ 0.00009 0.00009 0.00004 -0.00001 0.00034 21 3 H 1S -0.00015 0.00145 -0.00171 -0.00197 0.01192 22 2S 0.00069 0.00282 -0.00138 -0.00161 0.00919 23 3PX 0.00005 0.00002 -0.00033 -0.00008 -0.00005 24 3PY 0.00012 0.00031 0.00011 -0.00009 -0.00029 25 3PZ 0.00011 -0.00005 -0.00007 0.00012 -0.00023 26 4 H 1S -0.00532 -0.00853 0.00977 0.00500 0.00260 27 2S -0.00259 -0.00554 0.00770 0.00344 0.00190 28 3PX -0.00028 -0.00044 0.00013 0.00017 -0.00003 29 3PY -0.00015 -0.00002 0.00035 0.00001 0.00013 30 3PZ 0.00000 -0.00012 -0.00011 0.00005 0.00032 31 5 C 1S -0.00085 0.00025 0.00114 -0.00078 0.00022 32 2S 0.00152 -0.00105 -0.00269 0.00187 -0.00069 33 2PX 0.00295 -0.00042 -0.00236 0.00362 -0.00198 34 2PY -0.00329 0.00126 0.00436 -0.00488 0.00308 35 2PZ 0.00246 -0.00104 -0.00385 0.00229 -0.00159 36 3S 0.00076 -0.00267 -0.00401 0.00152 0.00053 37 3PX 0.00055 -0.00061 -0.00104 0.00131 -0.00030 38 3PY -0.00128 0.00123 0.00193 -0.00176 0.00031 39 3PZ 0.00080 -0.00062 -0.00165 0.00117 -0.00003 40 4XX 0.00023 -0.00033 -0.00002 0.00015 0.00001 41 4YY -0.00012 0.00039 -0.00006 0.00000 -0.00021 42 4ZZ -0.00018 0.00014 0.00031 -0.00032 0.00007 43 4XY -0.00026 -0.00019 0.00033 -0.00029 0.00032 44 4XZ 0.00022 -0.00005 -0.00001 0.00005 -0.00041 45 4YZ -0.00003 -0.00017 -0.00029 0.00008 0.00046 46 6 C 1S -0.00010 -0.00114 0.00031 0.00017 -0.00134 47 2S -0.00042 0.00232 -0.00072 -0.00047 0.00308 48 2PX 0.00069 -0.00177 -0.00033 -0.00001 -0.00151 49 2PY -0.00311 0.00278 -0.00053 -0.00052 0.00093 50 2PZ -0.00371 0.00797 -0.00190 -0.00205 0.00633 51 3S 0.00095 0.00082 -0.00095 -0.00005 0.00501 52 3PX 0.00015 -0.00035 0.00007 0.00024 -0.00079 53 3PY -0.00104 0.00047 -0.00020 -0.00014 0.00048 54 3PZ -0.00096 0.00205 -0.00091 -0.00023 0.00338 55 4XX 0.00021 -0.00027 0.00002 0.00013 -0.00002 56 4YY 0.00012 -0.00022 -0.00011 0.00017 0.00021 57 4ZZ -0.00033 0.00049 0.00018 -0.00035 -0.00055 58 4XY -0.00001 -0.00021 0.00029 -0.00012 0.00001 59 4XZ 0.00011 -0.00024 0.00008 -0.00008 0.00025 60 4YZ -0.00022 0.00062 -0.00005 -0.00018 0.00041 61 7 H 1S -0.00152 0.00112 0.00261 -0.00194 0.00046 62 2S -0.00149 0.00180 0.00317 -0.00213 -0.00030 63 3PX 0.00004 -0.00001 -0.00006 0.00006 -0.00004 64 3PY -0.00001 0.00002 0.00001 -0.00003 0.00003 65 3PZ -0.00001 0.00002 0.00001 -0.00002 0.00002 66 8 H 1S -0.00005 -0.00124 -0.00032 0.00004 0.00030 67 2S -0.00022 -0.00134 0.00094 -0.00023 0.00044 68 3PX 0.00004 -0.00004 -0.00007 0.00007 -0.00004 69 3PY -0.00003 0.00003 0.00000 -0.00008 0.00003 70 3PZ 0.00003 -0.00004 -0.00005 0.00005 0.00000 71 9 H 1S -0.00007 -0.00004 -0.00136 -0.00031 0.00111 72 2S -0.00049 0.00073 -0.00076 -0.00067 0.00171 73 3PX 0.00005 0.00001 -0.00005 0.00004 -0.00001 74 3PY -0.00007 0.00003 0.00012 -0.00007 0.00000 75 3PZ 0.00002 0.00000 -0.00001 0.00003 0.00001 76 10 H 1S 0.00097 -0.00055 0.00074 0.00010 0.00145 77 2S 0.00076 -0.00133 0.00140 0.00014 0.00071 78 3PX 0.00005 0.00001 -0.00002 0.00000 0.00004 79 3PY -0.00002 0.00005 0.00001 -0.00001 0.00004 80 3PZ -0.00006 0.00008 0.00001 0.00000 0.00013 81 11 H 1S 0.00047 -0.00213 0.00076 0.00035 -0.00314 82 2S 0.00001 -0.00158 0.00098 0.00005 -0.00420 83 3PX 0.00000 0.00000 -0.00003 0.00000 -0.00001 84 3PY -0.00007 0.00008 -0.00001 -0.00002 0.00005 85 3PZ -0.00002 0.00003 -0.00001 -0.00001 0.00001 86 12 H 1S 0.00127 -0.00042 -0.00107 0.00038 0.00098 87 2S 0.00124 -0.00102 -0.00144 0.00082 -0.00005 88 3PX -0.00003 -0.00003 0.00002 0.00001 -0.00008 89 3PY -0.00001 0.00006 -0.00003 -0.00002 0.00005 90 3PZ -0.00006 0.00007 -0.00008 -0.00001 0.00008 91 13 C 1S -0.00049 0.00058 -0.00101 -0.00006 -0.00037 92 2S 0.00065 -0.00189 0.00247 0.00002 0.00074 93 2PX -0.00253 0.00457 -0.00559 0.00294 -0.00028 94 2PY -0.00126 0.00361 -0.00417 0.00162 0.00011 95 2PZ 0.00007 -0.00046 0.00198 0.00089 0.00051 96 3S -0.00036 -0.00254 0.00270 0.00197 0.00209 97 3PX -0.00042 0.00211 -0.00178 0.00046 -0.00083 98 3PY -0.00060 0.00171 -0.00146 -0.00002 -0.00064 99 3PZ 0.00016 -0.00028 0.00063 0.00035 0.00050 100 4XX 0.00032 -0.00026 0.00024 -0.00005 -0.00033 101 4YY -0.00019 0.00026 0.00000 -0.00017 -0.00007 102 4ZZ -0.00015 0.00024 -0.00036 0.00012 0.00018 103 4XY 0.00005 0.00008 0.00041 -0.00050 -0.00026 104 4XZ 0.00004 -0.00022 0.00003 0.00012 0.00032 105 4YZ -0.00002 -0.00009 0.00021 0.00004 0.00036 106 14 H 1S -0.00069 0.00198 -0.00229 -0.00004 -0.00092 107 2S -0.00057 0.00244 -0.00229 -0.00075 -0.00175 108 3PX -0.00001 0.00005 -0.00006 0.00004 0.00000 109 3PY -0.00001 0.00003 0.00000 0.00000 0.00002 110 3PZ -0.00002 0.00005 -0.00005 0.00003 0.00001 111 15 H 1S -0.00039 0.00043 0.00057 0.00082 0.00145 112 2S -0.00059 0.00118 -0.00013 0.00039 0.00175 113 3PX -0.00004 0.00005 -0.00007 0.00005 -0.00005 114 3PY -0.00003 0.00006 -0.00009 -0.00001 -0.00005 115 3PZ 0.00000 -0.00001 -0.00002 -0.00002 0.00001 116 16 H 1S -0.00006 -0.00064 -0.00019 0.00145 0.00018 117 2S 0.00016 -0.00058 -0.00128 0.00150 -0.00028 118 3PX -0.00003 0.00010 -0.00008 0.00000 -0.00001 119 3PY -0.00003 0.00007 0.00000 0.00004 0.00001 120 3PZ 0.00000 -0.00002 0.00001 0.00001 0.00002 121 17 N 1S 0.00000 -0.00408 -0.00160 0.00244 0.00540 122 2S 0.00053 0.00972 0.00360 -0.00550 -0.01217 123 2PX -0.00105 -0.00588 0.00774 -0.00700 0.00804 124 2PY 0.01032 -0.01488 -0.00181 0.00804 0.00382 125 2PZ 0.00154 0.00126 0.00804 -0.00739 -0.01853 126 3S 0.00129 0.01328 0.00470 -0.00719 -0.01589 127 3PX -0.00062 -0.00364 0.00384 -0.00420 0.00456 128 3PY 0.00593 -0.00870 -0.00103 0.00456 0.00267 129 3PZ 0.00141 0.00137 0.00456 -0.00451 -0.01073 130 4XX 0.00020 -0.00053 0.00016 0.00031 0.00025 131 4YY -0.00009 -0.00030 -0.00020 0.00022 0.00007 132 4ZZ -0.00019 0.00024 -0.00016 -0.00023 0.00034 133 4XY -0.00020 -0.00012 0.00074 -0.00018 0.00001 134 4XZ 0.00019 -0.00022 -0.00030 0.00008 -0.00003 135 4YZ 0.00013 0.00030 0.00003 -0.00001 0.00075 16 17 18 19 20 16 2 H 1S 0.21393 17 2S 0.13969 0.10133 18 3PX -0.00577 -0.00287 0.00031 19 3PY 0.00618 0.00342 -0.00018 0.00029 20 3PZ -0.00285 -0.00183 0.00008 -0.00005 0.00013 21 3 H 1S -0.02213 -0.03573 -0.00097 0.00328 0.00364 22 2S -0.03571 -0.03165 0.00061 0.00127 0.00299 23 3PX 0.00358 0.00242 -0.00003 0.00016 -0.00002 24 3PY -0.00344 -0.00139 0.00022 -0.00017 -0.00002 25 3PZ 0.00058 0.00178 0.00011 -0.00016 -0.00008 26 4 H 1S -0.02213 -0.03570 -0.00445 -0.00207 -0.00090 27 2S -0.03572 -0.03164 -0.00194 -0.00265 -0.00034 28 3PX 0.00395 0.00139 -0.00032 0.00011 -0.00011 29 3PY -0.00287 -0.00297 -0.00008 -0.00002 0.00004 30 3PZ 0.00107 0.00044 -0.00007 0.00008 0.00007 31 5 C 1S -0.00759 -0.00749 -0.00009 -0.00007 0.00015 32 2S 0.01738 0.01902 0.00008 0.00020 -0.00030 33 2PX 0.01608 0.01701 -0.00028 0.00009 -0.00016 34 2PY -0.02617 -0.03935 0.00010 -0.00014 -0.00032 35 2PZ 0.01843 0.03320 -0.00017 -0.00031 0.00015 36 3S 0.03879 0.03448 -0.00005 0.00067 -0.00074 37 3PX 0.01208 0.00855 -0.00030 0.00018 -0.00029 38 3PY -0.01282 -0.01716 -0.00001 -0.00019 -0.00023 39 3PZ 0.00576 0.01358 -0.00006 -0.00038 0.00010 40 4XX 0.00172 0.00198 -0.00006 -0.00003 0.00004 41 4YY -0.00073 -0.00041 0.00002 0.00001 -0.00002 42 4ZZ -0.00237 -0.00299 0.00003 0.00001 -0.00001 43 4XY -0.00133 -0.00224 0.00000 -0.00001 -0.00001 44 4XZ 0.00029 0.00094 0.00002 0.00000 -0.00003 45 4YZ 0.00242 0.00239 -0.00005 0.00000 0.00007 46 6 C 1S 0.00377 0.00095 -0.00015 0.00025 0.00002 47 2S -0.00862 -0.00413 0.00033 -0.00033 0.00033 48 2PX -0.00450 0.00625 0.00032 -0.00040 -0.00088 49 2PY 0.00228 -0.00657 -0.00042 0.00034 0.00082 50 2PZ -0.01604 -0.00668 0.00039 -0.00044 0.00076 51 3S -0.01848 -0.01051 0.00075 -0.00035 0.00095 52 3PX -0.00814 -0.00097 0.00018 -0.00038 -0.00036 53 3PY 0.00069 -0.00377 -0.00016 0.00032 0.00039 54 3PZ -0.00728 -0.00244 0.00018 -0.00032 0.00040 55 4XX -0.00008 0.00031 0.00002 -0.00001 0.00000 56 4YY 0.00104 0.00117 -0.00004 -0.00001 0.00006 57 4ZZ -0.00040 -0.00125 0.00000 0.00005 -0.00010 58 4XY -0.00052 -0.00130 -0.00003 -0.00001 0.00003 59 4XZ -0.00016 0.00006 0.00001 -0.00002 0.00003 60 4YZ -0.00154 -0.00088 0.00003 -0.00004 0.00012 61 7 H 1S -0.01585 -0.02633 0.00026 0.00019 -0.00042 62 2S -0.02633 -0.03199 0.00041 -0.00005 -0.00026 63 3PX 0.00045 0.00041 -0.00001 0.00001 0.00000 64 3PY -0.00028 -0.00005 0.00000 -0.00001 0.00001 65 3PZ -0.00002 -0.00026 0.00000 0.00001 -0.00001 66 8 H 1S 0.00530 0.00729 0.00004 0.00002 0.00008 67 2S -0.00071 0.00010 -0.00016 -0.00024 0.00010 68 3PX 0.00042 0.00060 0.00001 0.00000 0.00000 69 3PY -0.00008 -0.00022 0.00002 0.00001 0.00000 70 3PZ 0.00026 0.00053 -0.00001 -0.00001 0.00000 71 9 H 1S 0.00528 0.00724 -0.00003 -0.00009 0.00000 72 2S -0.00071 0.00007 -0.00001 0.00000 0.00031 73 3PX 0.00017 0.00021 0.00000 0.00000 0.00000 74 3PY -0.00047 -0.00080 0.00000 0.00000 -0.00001 75 3PZ -0.00007 0.00004 -0.00001 0.00001 0.00002 76 10 H 1S -0.00146 -0.00345 -0.00001 -0.00007 0.00035 77 2S -0.00347 -0.00454 -0.00014 -0.00022 0.00024 78 3PX -0.00001 0.00009 0.00001 0.00000 0.00000 79 3PY -0.00009 -0.00026 0.00000 0.00000 0.00002 80 3PZ -0.00035 -0.00022 -0.00001 -0.00002 0.00001 81 11 H 1S 0.00528 -0.00072 -0.00017 0.00024 -0.00041 82 2S 0.00725 0.00006 -0.00024 0.00025 -0.00076 83 3PX -0.00006 0.00019 0.00001 -0.00001 -0.00001 84 3PY -0.00001 -0.00019 -0.00001 0.00001 0.00001 85 3PZ -0.00006 -0.00014 0.00000 0.00000 0.00000 86 12 H 1S -0.00384 0.00768 0.00044 -0.00042 -0.00048 87 2S 0.00767 0.01403 0.00015 -0.00003 -0.00049 88 3PX 0.00018 -0.00007 -0.00001 0.00002 0.00001 89 3PY -0.00036 0.00003 0.00002 -0.00002 -0.00001 90 3PZ 0.00066 0.00051 -0.00001 0.00002 0.00000 91 13 C 1S 0.00378 0.00095 -0.00025 0.00009 -0.00012 92 2S -0.00867 -0.00414 0.00023 -0.00049 0.00020 93 2PX 0.00424 0.01127 0.00101 0.00096 -0.00043 94 2PY 0.01560 0.00102 -0.00069 0.00037 -0.00021 95 2PZ -0.00480 -0.00025 0.00028 -0.00023 0.00003 96 3S -0.01854 -0.01052 0.00018 -0.00123 0.00021 97 3PX -0.00154 0.00299 0.00057 0.00043 -0.00007 98 3PY 0.01076 0.00223 -0.00043 0.00025 -0.00029 99 3PZ 0.00125 0.00267 0.00015 -0.00007 0.00008 100 4XX -0.00018 0.00052 0.00000 -0.00003 0.00000 101 4YY -0.00023 -0.00044 0.00002 0.00004 -0.00004 102 4ZZ 0.00097 0.00014 -0.00004 0.00005 0.00002 103 4XY -0.00108 -0.00171 -0.00002 0.00000 0.00000 104 4XZ 0.00037 0.00084 -0.00004 -0.00006 0.00006 105 4YZ -0.00124 -0.00072 -0.00002 -0.00011 0.00007 106 14 H 1S 0.00531 -0.00070 -0.00004 0.00045 -0.00023 107 2S 0.00730 0.00010 0.00009 0.00076 -0.00032 108 3PX 0.00000 0.00031 0.00002 0.00001 0.00000 109 3PY 0.00009 -0.00002 -0.00001 0.00000 0.00000 110 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 111 15 H 1S -0.00147 -0.00346 -0.00014 -0.00028 0.00018 112 2S -0.00346 -0.00454 -0.00007 -0.00012 0.00032 113 3PX 0.00023 0.00032 0.00001 0.00001 -0.00002 114 3PY 0.00027 0.00011 -0.00001 0.00001 -0.00002 115 3PZ -0.00004 0.00008 0.00000 0.00001 0.00001 116 16 H 1S -0.00385 0.00770 0.00077 0.00008 -0.00005 117 2S 0.00768 0.01404 0.00036 0.00029 -0.00022 118 3PX -0.00001 -0.00032 -0.00002 0.00000 0.00000 119 3PY -0.00065 -0.00035 0.00003 -0.00001 0.00001 120 3PZ 0.00041 0.00018 -0.00002 0.00001 0.00000 121 17 N 1S 0.00746 0.00523 -0.00015 -0.00035 0.00053 122 2S -0.01948 -0.01254 0.00055 0.00041 -0.00091 123 2PX -0.01309 -0.02287 -0.00049 -0.00082 0.00104 124 2PY 0.03113 0.04683 -0.00074 -0.00132 0.00166 125 2PZ -0.02664 -0.03760 0.00095 0.00172 -0.00315 126 3S -0.03825 -0.02080 0.00158 -0.00019 -0.00099 127 3PX 0.00115 -0.00757 -0.00044 -0.00014 0.00048 128 3PY 0.01820 0.02496 -0.00063 -0.00056 0.00110 129 3PZ -0.02236 -0.02361 0.00106 0.00073 -0.00170 130 4XX -0.00216 -0.00007 0.00006 -0.00018 0.00006 131 4YY 0.00407 0.00278 -0.00014 -0.00002 -0.00013 132 4ZZ 0.00028 -0.00164 -0.00003 0.00024 0.00010 133 4XY -0.00399 -0.00439 -0.00007 -0.00012 0.00001 134 4XZ 0.00466 0.00393 0.00001 0.00008 -0.00002 135 4YZ -0.00546 -0.00240 0.00021 -0.00022 0.00022 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.13968 0.10132 23 3PX 0.00137 0.00082 0.00014 24 3PY -0.00438 -0.00202 -0.00004 0.00023 25 3PZ -0.00765 -0.00430 -0.00003 0.00019 0.00036 26 4 H 1S -0.02213 -0.03572 -0.00402 -0.00271 -0.00119 27 2S -0.03570 -0.03164 -0.00316 -0.00086 0.00047 28 3PX -0.00016 -0.00163 -0.00005 -0.00020 -0.00011 29 3PY 0.00320 0.00149 -0.00010 -0.00010 -0.00020 30 3PZ 0.00383 0.00246 0.00003 -0.00012 -0.00012 31 5 C 1S 0.00378 0.00095 0.00014 -0.00018 -0.00018 32 2S -0.00867 -0.00415 0.00000 0.00016 0.00056 33 2PX -0.00612 -0.00500 0.00013 -0.00033 0.00043 34 2PY 0.00473 0.01014 -0.00054 0.00084 -0.00084 35 2PZ -0.01499 0.00090 -0.00033 0.00077 0.00044 36 3S -0.01854 -0.01052 0.00040 0.00016 0.00119 37 3PX -0.00580 -0.00439 0.00009 -0.00014 0.00025 38 3PY -0.00274 0.00134 -0.00034 0.00043 -0.00030 39 3PZ -0.00885 -0.00010 -0.00034 0.00037 0.00038 40 4XX -0.00057 -0.00061 0.00000 -0.00008 0.00009 41 4YY -0.00015 0.00003 0.00001 0.00003 -0.00003 42 4ZZ 0.00128 0.00080 -0.00001 0.00004 -0.00012 43 4XY 0.00036 -0.00007 -0.00002 0.00000 -0.00003 44 4XZ -0.00141 -0.00134 0.00001 0.00003 0.00001 45 4YZ 0.00026 0.00142 0.00001 -0.00001 0.00008 46 6 C 1S -0.00759 -0.00750 -0.00004 -0.00014 0.00012 47 2S 0.01739 0.01903 0.00009 0.00019 -0.00031 48 2PX -0.00716 -0.01197 -0.00030 0.00010 -0.00014 49 2PY 0.00827 0.00361 0.00010 -0.00010 -0.00032 50 2PZ 0.03411 0.05276 -0.00014 -0.00033 0.00013 51 3S 0.03878 0.03448 0.00024 0.00023 -0.00094 52 3PX -0.00281 -0.00503 -0.00035 0.00006 -0.00015 53 3PY 0.00926 0.00298 0.00014 -0.00011 -0.00047 54 3PZ 0.01580 0.02274 -0.00012 -0.00015 0.00007 55 4XX 0.00004 -0.00018 -0.00001 -0.00002 0.00001 56 4YY 0.00101 0.00076 -0.00001 -0.00008 0.00003 57 4ZZ -0.00244 -0.00201 0.00001 0.00008 -0.00003 58 4XY -0.00057 -0.00084 -0.00003 0.00000 -0.00001 59 4XZ 0.00100 0.00094 -0.00001 -0.00003 0.00001 60 4YZ 0.00280 0.00395 -0.00001 -0.00003 0.00001 61 7 H 1S 0.00531 -0.00070 -0.00004 0.00003 -0.00050 62 2S 0.00731 0.00011 -0.00019 0.00017 -0.00079 63 3PX -0.00006 -0.00012 0.00001 -0.00001 0.00000 64 3PY -0.00001 0.00027 -0.00001 0.00002 0.00000 65 3PZ -0.00007 0.00007 -0.00001 0.00001 0.00000 66 8 H 1S -0.00147 -0.00347 0.00007 -0.00018 0.00030 67 2S -0.00346 -0.00454 -0.00015 -0.00020 0.00025 68 3PX -0.00021 -0.00025 0.00000 -0.00001 0.00002 69 3PY 0.00020 0.00025 0.00001 0.00002 -0.00001 70 3PZ -0.00021 0.00000 -0.00002 0.00000 0.00001 71 9 H 1S -0.00385 0.00770 -0.00032 0.00070 0.00003 72 2S 0.00767 0.01404 -0.00013 0.00040 -0.00030 73 3PX 0.00003 0.00017 0.00000 0.00001 0.00000 74 3PY -0.00014 -0.00034 0.00001 -0.00001 0.00000 75 3PZ 0.00076 0.00034 0.00002 -0.00003 -0.00002 76 10 H 1S 0.00532 0.00732 0.00006 -0.00002 0.00007 77 2S -0.00068 0.00013 -0.00023 -0.00014 0.00015 78 3PX 0.00022 0.00029 0.00001 0.00001 0.00000 79 3PY 0.00022 0.00024 0.00001 0.00001 0.00000 80 3PZ 0.00039 0.00074 -0.00002 -0.00001 0.00001 81 11 H 1S -0.01585 -0.02634 0.00011 0.00040 -0.00033 82 2S -0.02634 -0.03200 0.00005 0.00049 -0.00001 83 3PX -0.00003 0.00005 -0.00001 0.00000 0.00000 84 3PY 0.00044 0.00049 0.00000 -0.00001 -0.00001 85 3PZ 0.00030 -0.00001 0.00000 0.00000 -0.00002 86 12 H 1S 0.00528 0.00724 -0.00009 0.00000 0.00003 87 2S -0.00072 0.00006 0.00011 -0.00017 0.00023 88 3PX -0.00033 -0.00054 0.00000 0.00000 0.00000 89 3PY 0.00027 0.00031 0.00000 0.00001 -0.00001 90 3PZ 0.00027 0.00055 0.00001 -0.00002 0.00001 91 13 C 1S 0.00376 0.00094 -0.00008 -0.00016 -0.00023 92 2S -0.00861 -0.00412 -0.00022 0.00018 0.00050 93 2PX 0.01277 0.00581 0.00040 0.00007 -0.00062 94 2PY 0.00283 0.00899 0.00092 0.00066 -0.00039 95 2PZ -0.01056 0.00340 0.00040 0.00080 0.00036 96 3S -0.01848 -0.01050 -0.00085 0.00028 0.00089 97 3PX 0.00849 0.00416 0.00020 0.00002 -0.00040 98 3PY -0.00414 0.00048 0.00047 0.00034 -0.00005 99 3PZ -0.00557 0.00184 0.00029 0.00035 0.00037 100 4XX -0.00127 -0.00138 -0.00004 -0.00002 0.00004 101 4YY -0.00005 0.00007 0.00002 0.00003 -0.00003 102 4ZZ 0.00188 0.00153 0.00005 -0.00001 -0.00007 103 4XY -0.00020 -0.00028 0.00000 0.00002 -0.00003 104 4XZ 0.00001 0.00039 -0.00006 -0.00007 0.00009 105 4YZ -0.00002 0.00119 -0.00004 0.00001 0.00006 106 14 H 1S 0.00527 -0.00072 0.00026 0.00001 -0.00043 107 2S 0.00722 0.00005 0.00054 0.00010 -0.00062 108 3PX 0.00008 0.00012 0.00001 0.00001 0.00000 109 3PY -0.00003 0.00025 0.00001 0.00001 0.00000 110 3PZ -0.00003 0.00013 0.00001 0.00001 0.00000 111 15 H 1S -0.00384 0.00767 0.00039 0.00063 0.00020 112 2S 0.00770 0.01403 0.00032 0.00035 -0.00019 113 3PX -0.00039 -0.00036 0.00000 0.00001 0.00001 114 3PY -0.00010 -0.00029 -0.00001 -0.00001 0.00000 115 3PZ 0.00066 0.00021 -0.00001 -0.00003 -0.00002 116 16 H 1S -0.00144 -0.00344 -0.00023 -0.00016 0.00023 117 2S -0.00345 -0.00453 -0.00001 -0.00021 0.00028 118 3PX 0.00031 0.00026 0.00001 0.00001 -0.00002 119 3PY 0.00015 0.00020 0.00000 0.00002 -0.00001 120 3PZ -0.00009 0.00012 0.00002 0.00000 0.00000 121 17 N 1S 0.00746 0.00522 -0.00016 -0.00034 0.00053 122 2S -0.01947 -0.01252 0.00025 0.00086 -0.00070 123 2PX 0.00958 0.01385 -0.00062 -0.00058 0.00076 124 2PY -0.00237 -0.00751 -0.00061 -0.00157 0.00213 125 2PZ -0.04186 -0.06228 0.00074 0.00199 -0.00276 126 3S -0.03824 -0.02078 0.00019 0.00186 -0.00006 127 3PX 0.00709 0.00817 -0.00016 -0.00048 0.00038 128 3PY 0.00946 0.00169 -0.00028 -0.00118 0.00074 129 3PZ -0.02631 -0.03416 0.00046 0.00157 -0.00136 130 4XX -0.00173 -0.00130 -0.00014 0.00000 0.00014 131 4YY -0.00468 -0.00266 -0.00002 0.00002 0.00019 132 4ZZ 0.00860 0.00503 0.00015 -0.00013 -0.00037 133 4XY -0.00092 -0.00121 -0.00014 -0.00001 -0.00006 134 4XZ -0.00265 -0.00131 0.00014 0.00003 0.00021 135 4YZ 0.00281 0.00464 -0.00006 0.00011 0.00008 26 27 28 29 30 26 4 H 1S 0.21395 27 2S 0.13969 0.10133 28 3PX 0.00744 0.00394 0.00040 29 3PY 0.00492 0.00277 0.00016 0.00023 30 3PZ 0.00024 -0.00024 0.00004 0.00004 0.00010 31 5 C 1S 0.00377 0.00094 0.00029 0.00004 0.00001 32 2S -0.00862 -0.00411 -0.00038 -0.00043 0.00006 33 2PX 0.00123 -0.00956 0.00074 -0.00085 0.00076 34 2PY 0.01586 0.00301 0.00065 0.00042 -0.00002 35 2PZ -0.00546 -0.00507 0.00000 -0.00063 0.00025 36 3S -0.01851 -0.01052 -0.00047 -0.00117 0.00006 37 3PX 0.00280 -0.00336 0.00052 -0.00041 0.00024 38 3PY 0.01037 0.00287 0.00046 0.00025 -0.00011 39 3PZ 0.00223 0.00118 0.00003 -0.00026 0.00013 40 4XX 0.00076 0.00155 0.00000 -0.00005 0.00004 41 4YY -0.00064 -0.00097 0.00001 0.00003 -0.00003 42 4ZZ 0.00044 -0.00036 0.00003 0.00007 -0.00001 43 4XY 0.00134 0.00144 0.00000 0.00007 -0.00005 44 4XZ -0.00079 -0.00024 -0.00002 -0.00001 -0.00005 45 4YZ -0.00054 0.00015 -0.00003 -0.00009 0.00007 46 6 C 1S 0.00379 0.00095 0.00017 0.00022 0.00009 47 2S -0.00869 -0.00416 -0.00050 -0.00025 0.00014 48 2PX 0.01144 -0.00376 0.00032 0.00052 0.00079 49 2PY 0.00077 -0.00562 0.00004 0.00021 0.00078 50 2PZ -0.01242 -0.00908 -0.00069 -0.00013 0.00089 51 3S -0.01857 -0.01054 -0.00114 -0.00018 0.00051 52 3PX 0.01052 0.00124 0.00024 0.00049 0.00033 53 3PY -0.00105 -0.00396 0.00000 0.00022 0.00036 54 3PZ -0.00296 -0.00193 -0.00032 -0.00007 0.00044 55 4XX 0.00014 0.00055 -0.00001 0.00000 -0.00003 56 4YY 0.00073 0.00067 0.00001 -0.00002 0.00009 57 4ZZ -0.00030 -0.00101 0.00005 0.00005 -0.00008 58 4XY 0.00134 0.00166 0.00003 0.00002 -0.00005 59 4XZ 0.00009 0.00070 -0.00003 -0.00002 0.00003 60 4YZ -0.00113 -0.00025 -0.00008 -0.00002 0.00007 61 7 H 1S 0.00528 -0.00072 0.00021 0.00042 -0.00017 62 2S 0.00723 0.00006 0.00019 0.00075 -0.00030 63 3PX 0.00001 -0.00028 0.00002 -0.00001 0.00001 64 3PY 0.00009 0.00003 0.00000 0.00000 0.00000 65 3PZ 0.00002 -0.00013 0.00000 0.00000 0.00000 66 8 H 1S -0.00384 0.00768 -0.00064 0.00022 -0.00038 67 2S 0.00769 0.01403 -0.00017 0.00034 -0.00034 68 3PX -0.00028 0.00014 -0.00003 0.00000 -0.00001 69 3PY -0.00063 -0.00040 -0.00003 0.00000 0.00000 70 3PZ 0.00035 0.00029 0.00001 0.00000 0.00000 71 9 H 1S -0.00143 -0.00344 0.00000 -0.00029 0.00021 72 2S -0.00344 -0.00453 -0.00010 -0.00012 0.00031 73 3PX -0.00014 -0.00030 0.00001 -0.00002 0.00002 74 3PY 0.00031 0.00017 0.00001 0.00001 -0.00001 75 3PZ -0.00012 -0.00006 0.00000 0.00001 0.00001 76 10 H 1S -0.00386 0.00768 -0.00025 -0.00036 -0.00064 77 2S 0.00769 0.01404 0.00007 -0.00002 -0.00051 78 3PX -0.00051 -0.00015 -0.00002 -0.00002 -0.00002 79 3PY -0.00030 0.00003 -0.00001 -0.00001 -0.00001 80 3PZ 0.00050 0.00049 0.00001 0.00001 0.00000 81 11 H 1S 0.00532 -0.00068 0.00038 0.00018 -0.00028 82 2S 0.00732 0.00012 0.00059 0.00017 -0.00056 83 3PX 0.00008 -0.00014 0.00000 0.00001 0.00001 84 3PY -0.00003 -0.00016 0.00000 0.00001 0.00001 85 3PZ -0.00003 -0.00022 0.00000 0.00001 0.00001 86 12 H 1S -0.00145 -0.00347 -0.00016 -0.00006 0.00032 87 2S -0.00345 -0.00454 -0.00002 -0.00023 0.00026 88 3PX 0.00014 -0.00002 0.00001 0.00001 0.00000 89 3PY -0.00011 -0.00024 -0.00001 0.00000 0.00002 90 3PZ -0.00031 -0.00025 0.00000 -0.00002 0.00002 91 13 C 1S -0.00759 -0.00750 0.00000 -0.00008 0.00017 92 2S 0.01738 0.01903 0.00010 0.00020 -0.00030 93 2PX -0.02698 -0.03667 -0.00030 0.00009 -0.00013 94 2PY -0.02201 -0.03413 0.00009 -0.00014 -0.00033 95 2PZ 0.00839 0.02072 -0.00012 -0.00032 0.00017 96 3S 0.03878 0.03448 0.00049 0.00061 -0.00062 97 3PX -0.01550 -0.01660 -0.00033 0.00003 0.00002 98 3PY -0.01014 -0.01470 0.00015 -0.00019 -0.00022 99 3PZ -0.00066 0.00774 -0.00023 -0.00040 0.00013 100 4XX 0.00109 0.00187 0.00001 -0.00002 0.00001 101 4YY -0.00089 -0.00085 -0.00001 0.00001 -0.00002 102 4ZZ -0.00158 -0.00244 0.00000 0.00001 0.00003 103 4XY -0.00037 0.00036 -0.00002 0.00002 -0.00004 104 4XZ 0.00217 0.00228 0.00003 -0.00003 0.00007 105 4YZ 0.00245 0.00286 0.00001 0.00000 0.00006 106 14 H 1S -0.01585 -0.02633 0.00000 0.00022 -0.00049 107 2S -0.02632 -0.03199 -0.00026 0.00001 -0.00042 108 3PX -0.00044 -0.00026 -0.00002 -0.00001 0.00000 109 3PY -0.00019 0.00001 -0.00001 -0.00001 0.00001 110 3PZ -0.00023 -0.00041 0.00000 0.00000 -0.00001 111 15 H 1S 0.00530 0.00729 0.00001 -0.00009 0.00001 112 2S -0.00071 0.00010 -0.00013 0.00001 0.00028 113 3PX -0.00021 -0.00035 0.00000 0.00000 -0.00001 114 3PY -0.00043 -0.00075 0.00000 0.00000 -0.00001 115 3PZ -0.00016 -0.00009 0.00000 0.00000 0.00002 116 16 H 1S 0.00529 0.00726 -0.00007 0.00003 0.00006 117 2S -0.00070 0.00009 0.00005 -0.00026 0.00016 118 3PX -0.00050 -0.00080 0.00000 0.00001 0.00000 119 3PY 0.00001 -0.00008 -0.00001 0.00002 -0.00001 120 3PZ 0.00004 0.00021 0.00001 -0.00001 0.00001 121 17 N 1S 0.00746 0.00523 -0.00016 -0.00035 0.00053 122 2S -0.01948 -0.01254 -0.00001 0.00046 -0.00104 123 2PX 0.02878 0.04503 -0.00028 -0.00026 0.00073 124 2PY 0.02714 0.04036 -0.00031 -0.00141 0.00179 125 2PZ -0.01683 -0.02174 0.00084 0.00187 -0.00326 126 3S -0.03830 -0.02083 -0.00098 0.00006 -0.00159 127 3PX 0.01204 0.02147 -0.00012 -0.00030 0.00054 128 3PY 0.01717 0.02220 0.00000 -0.00060 0.00125 129 3PZ -0.01978 -0.01681 -0.00012 0.00081 -0.00198 130 4XX 0.00347 0.00389 -0.00003 0.00003 0.00000 131 4YY 0.00232 0.00122 0.00015 -0.00010 -0.00004 132 4ZZ -0.00361 -0.00403 -0.00003 0.00010 0.00011 133 4XY 0.00631 0.00483 0.00016 0.00019 -0.00008 134 4XZ -0.00416 -0.00144 -0.00012 -0.00024 -0.00002 135 4YZ -0.00208 0.00037 -0.00028 -0.00006 0.00007 31 32 33 34 35 31 5 C 1S 2.05255 32 2S -0.05908 0.31571 33 2PX 0.01254 -0.02069 0.36484 34 2PY -0.01113 0.01836 0.06522 0.38044 35 2PZ 0.00345 -0.00570 -0.02023 0.01794 0.43277 36 3S -0.17760 0.28731 -0.05469 0.04851 -0.01503 37 3PX 0.00124 -0.00528 0.13845 0.05552 -0.01722 38 3PY -0.00110 0.00468 0.05553 0.15176 0.01528 39 3PZ 0.00034 -0.00146 -0.01722 0.01531 0.19632 40 4XX -0.01401 -0.00810 -0.00143 -0.01596 -0.00170 41 4YY -0.01402 -0.00802 0.00202 -0.00444 0.00257 42 4ZZ -0.01405 -0.00775 0.00309 0.01713 0.00016 43 4XY -0.00004 0.00040 -0.02041 0.00457 -0.00916 44 4XZ 0.00001 -0.00013 -0.00135 -0.00916 0.00580 45 4YZ -0.00001 0.00011 -0.00915 0.00358 0.01780 46 6 C 1S -0.00341 0.00556 0.00436 -0.00896 -0.00696 47 2S 0.00556 -0.01314 -0.00998 0.02071 0.01621 48 2PX -0.00788 0.01829 0.00198 -0.02999 -0.00408 49 2PY 0.00917 -0.02120 -0.03445 0.02347 0.01747 50 2PZ 0.00129 -0.00285 -0.01114 0.02494 -0.00305 51 3S 0.01192 -0.01698 -0.01150 0.04285 0.04904 52 3PX -0.00776 0.01216 0.00001 -0.02135 0.00628 53 3PY 0.00704 -0.01076 -0.02503 0.00972 0.01142 54 3PZ -0.00190 0.00348 0.00054 0.01752 0.00483 55 4XX -0.00099 0.00174 0.00145 -0.00313 -0.00075 56 4YY -0.00083 0.00150 0.00385 -0.00375 -0.00055 57 4ZZ 0.00054 -0.00181 -0.00371 0.00450 0.00017 58 4XY 0.00113 -0.00274 -0.00457 0.00578 0.00182 59 4XZ -0.00004 0.00000 -0.00234 0.00180 -0.00098 60 4YZ 0.00046 -0.00094 -0.00024 0.00006 0.00074 61 7 H 1S -0.05842 0.11409 0.07823 0.13701 -0.22203 62 2S -0.01082 0.03057 0.05838 0.09961 -0.16259 63 3PX 0.00178 -0.00309 0.00530 0.00024 0.00146 64 3PY 0.00278 -0.00526 -0.00096 0.00169 0.00767 65 3PZ -0.00466 0.00859 0.00288 0.00675 -0.00262 66 8 H 1S -0.05842 0.11410 -0.22430 -0.14836 -0.04309 67 2S -0.01083 0.03058 -0.16351 -0.10974 -0.03135 68 3PX -0.00462 0.00864 -0.00558 -0.00583 -0.00268 69 3PY -0.00325 0.00580 -0.00381 0.00296 -0.00062 70 3PZ -0.00088 0.00165 -0.00279 -0.00108 0.00698 71 9 H 1S -0.05842 0.11409 -0.02213 0.16066 0.21881 72 2S -0.01082 0.03057 -0.01521 0.11694 0.16079 73 3PX -0.00034 0.00080 0.00564 0.00325 0.00194 74 3PY 0.00329 -0.00618 0.00243 0.00016 -0.00770 75 3PZ 0.00467 -0.00849 0.00063 -0.00631 -0.00143 76 10 H 1S 0.00376 -0.00862 -0.00089 0.01634 0.00382 77 2S 0.00094 -0.00412 -0.01074 0.00330 0.00011 78 3PX 0.00027 -0.00033 0.00093 0.00059 0.00028 79 3PY 0.00005 -0.00044 -0.00109 0.00048 0.00015 80 3PZ 0.00011 -0.00017 -0.00031 0.00026 0.00000 81 11 H 1S 0.00379 -0.00868 -0.01190 0.00608 0.01033 82 2S 0.00095 -0.00415 -0.00390 0.00989 -0.00397 83 3PX 0.00005 0.00025 0.00021 -0.00081 0.00029 84 3PY -0.00016 0.00010 0.00000 0.00083 -0.00089 85 3PZ 0.00024 -0.00051 -0.00053 0.00049 0.00038 86 12 H 1S -0.00759 0.01739 0.02186 -0.02752 -0.00692 87 2S -0.00750 0.01904 0.02880 -0.04210 -0.01844 88 3PX -0.00002 -0.00005 -0.00033 -0.00004 -0.00005 89 3PY -0.00009 0.00023 -0.00005 -0.00007 0.00035 90 3PZ -0.00017 0.00029 -0.00006 0.00036 0.00013 91 13 C 1S -0.00341 0.00556 0.01168 0.00223 0.00255 92 2S 0.00556 -0.01313 -0.02699 -0.00530 -0.00588 93 2PX -0.01099 0.02538 0.05031 -0.01101 0.01752 94 2PY 0.00441 -0.01034 -0.00010 -0.00799 -0.00087 95 2PZ -0.00274 0.00633 0.01693 -0.00337 -0.01991 96 3S 0.01191 -0.01695 -0.05836 -0.02881 -0.01176 97 3PX -0.00797 0.01207 0.02890 -0.00653 0.01237 98 3PY 0.00673 -0.01092 0.00233 0.00672 -0.00108 99 3PZ -0.00218 0.00334 0.01193 -0.00313 -0.02104 100 4XX -0.00097 0.00193 0.00695 -0.00293 0.00189 101 4YY -0.00020 -0.00019 -0.00305 0.00318 -0.00080 102 4ZZ -0.00012 -0.00031 -0.00091 -0.00048 -0.00041 103 4XY 0.00139 -0.00321 -0.00687 0.00162 -0.00184 104 4XZ -0.00032 0.00081 0.00269 -0.00080 0.00029 105 4YZ 0.00033 -0.00075 -0.00164 0.00020 0.00035 106 14 H 1S 0.00378 -0.00864 -0.01615 -0.00049 0.00476 107 2S 0.00094 -0.00413 -0.00628 0.00617 -0.00707 108 3PX 0.00000 0.00035 0.00073 -0.00074 0.00095 109 3PY -0.00023 0.00026 0.00035 0.00026 -0.00045 110 3PZ 0.00018 -0.00038 -0.00047 -0.00038 0.00043 111 15 H 1S 0.00377 -0.00864 -0.01250 -0.00135 -0.01120 112 2S 0.00094 -0.00413 -0.00855 0.00671 0.00299 113 3PX 0.00007 0.00016 0.00084 -0.00091 -0.00064 114 3PY -0.00025 0.00031 0.00017 0.00033 0.00057 115 3PZ -0.00014 0.00046 0.00067 0.00000 0.00024 116 16 H 1S -0.00758 0.01738 0.03349 -0.00974 0.00816 117 2S -0.00749 0.01902 0.05248 -0.00587 0.01230 118 3PX 0.00013 -0.00032 0.00018 0.00032 0.00010 119 3PY 0.00014 -0.00018 0.00033 -0.00013 0.00006 120 3PZ 0.00002 -0.00006 0.00010 0.00006 -0.00033 121 17 N 1S 0.00668 -0.01105 -0.03811 0.03382 -0.01049 122 2S -0.00965 0.01516 0.08384 -0.07441 0.02310 123 2PX 0.04217 -0.08563 -0.18267 0.16402 -0.05089 124 2PY -0.03743 0.07600 0.16402 -0.14343 0.04516 125 2PZ 0.01160 -0.02355 -0.05085 0.04513 -0.01186 126 3S 0.00459 -0.01273 0.11364 -0.10088 0.03129 127 3PX 0.01630 -0.03518 -0.10236 0.10370 -0.03217 128 3PY -0.01446 0.03121 0.10372 -0.07752 0.02853 129 3PZ 0.00449 -0.00968 -0.03215 0.02854 0.00567 130 4XX -0.00256 0.00434 -0.00809 -0.00922 0.00212 131 4YY -0.00143 0.00228 0.00596 0.00890 0.00186 132 4ZZ 0.00235 -0.00464 -0.00282 0.00471 -0.00534 133 4XY 0.00545 -0.00996 -0.00671 0.00244 -0.00454 134 4XZ -0.00169 0.00309 0.00122 -0.00454 -0.00768 135 4YZ 0.00150 -0.00274 -0.00454 0.00093 0.00937 36 37 38 39 40 36 3S 0.29848 37 3PX -0.00939 0.05760 38 3PY 0.00832 0.03184 0.06524 39 3PZ -0.00257 -0.00987 0.00877 0.09079 40 4XX -0.00842 -0.00226 -0.00628 -0.00109 0.00137 41 4YY -0.00749 0.00034 -0.00109 0.00101 0.00025 42 4ZZ -0.00437 0.00266 0.00671 0.00029 -0.00051 43 4XY 0.00450 -0.00643 -0.00053 -0.00345 -0.00021 44 4XZ -0.00140 -0.00151 -0.00345 0.00215 0.00044 45 4YZ 0.00124 -0.00345 0.00091 0.00857 -0.00012 46 6 C 1S 0.01191 0.00150 -0.00669 -0.00816 0.00027 47 2S -0.01696 -0.00193 0.01016 0.01300 -0.00114 48 2PX 0.04771 -0.00015 -0.02127 0.00619 0.00107 49 2PY -0.04486 -0.02489 0.00967 0.01160 -0.00190 50 2PZ 0.00911 0.00043 0.01770 0.00504 -0.00088 51 3S -0.01410 0.00100 0.01540 0.02635 -0.00247 52 3PX 0.02267 -0.00146 -0.01171 0.00682 0.00043 53 3PY -0.01673 -0.01332 0.00142 0.00626 -0.00125 54 3PZ 0.01171 0.00430 0.00894 0.00490 -0.00072 55 4XX 0.00243 0.00093 -0.00139 -0.00077 0.00013 56 4YY 0.00047 0.00077 -0.00128 -0.00029 0.00033 57 4ZZ -0.00231 -0.00164 0.00203 0.00012 -0.00029 58 4XY -0.00328 -0.00163 0.00201 0.00068 -0.00005 59 4XZ 0.00166 -0.00051 0.00013 -0.00028 0.00016 60 4YZ -0.00261 -0.00073 0.00101 0.00054 0.00016 61 7 H 1S 0.11618 0.04621 0.05400 -0.09939 -0.00779 62 2S 0.03282 0.03324 0.04008 -0.07295 -0.00499 63 3PX -0.00350 0.00190 0.00057 0.00055 0.00005 64 3PY -0.00472 -0.00040 0.00076 0.00353 0.00002 65 3PZ 0.00827 0.00170 0.00279 -0.00110 -0.00044 66 8 H 1S 0.11622 -0.09302 -0.07735 -0.01704 0.00409 67 2S 0.03285 -0.06871 -0.05613 -0.01265 0.00483 68 3PX 0.00797 -0.00245 -0.00277 -0.00120 0.00006 69 3PY 0.00609 -0.00114 0.00078 -0.00011 -0.00025 70 3PZ 0.00149 -0.00129 -0.00049 0.00323 -0.00001 71 9 H 1S 0.11620 0.00002 0.06489 0.10354 -0.00975 72 2S 0.03284 -0.00057 0.04804 0.07567 -0.00619 73 3PX 0.00031 0.00229 0.00177 0.00078 -0.00015 74 3PY -0.00562 0.00111 0.00010 -0.00354 0.00014 75 3PZ -0.00844 -0.00027 -0.00242 -0.00082 0.00043 76 10 H 1S -0.01846 0.00372 0.01013 -0.00186 0.00020 77 2S -0.01050 -0.00245 0.00266 -0.00281 0.00108 78 3PX -0.00042 0.00055 0.00038 0.00013 -0.00001 79 3PY -0.00118 -0.00049 0.00029 0.00003 -0.00003 80 3PZ -0.00013 0.00001 0.00028 0.00006 0.00001 81 11 H 1S -0.01856 -0.00913 -0.00197 0.00573 -0.00116 82 2S -0.01055 -0.00398 0.00125 -0.00193 -0.00123 83 3PX 0.00088 0.00011 -0.00041 0.00024 0.00003 84 3PY 0.00005 0.00000 0.00041 -0.00041 -0.00004 85 3PZ -0.00091 -0.00038 0.00013 0.00039 -0.00005 86 12 H 1S 0.03877 0.01309 -0.01303 0.00136 0.00115 87 2S 0.03448 0.01319 -0.01822 -0.00675 0.00165 88 3PX -0.00036 -0.00036 -0.00012 -0.00014 -0.00002 89 3PY 0.00074 0.00001 -0.00012 0.00045 -0.00002 90 3PZ 0.00058 0.00007 0.00023 0.00010 -0.00002 91 13 C 1S 0.01192 0.00920 0.00507 0.00183 -0.00142 92 2S -0.01698 -0.01407 -0.00839 -0.00277 0.00296 93 2PX 0.05134 0.02897 -0.00625 0.01239 -0.00943 94 2PY -0.03936 0.00262 0.00665 -0.00104 -0.00149 95 2PZ 0.01380 0.01191 -0.00308 -0.02105 -0.00228 96 3S -0.01410 -0.02239 -0.02037 -0.00403 0.00195 97 3PX 0.01779 0.01182 -0.00213 0.00658 -0.00279 98 3PY -0.02425 0.00174 0.00809 -0.00091 -0.00014 99 3PZ 0.00536 0.00638 -0.00181 -0.01504 -0.00055 100 4XX 0.00019 0.00158 -0.00049 0.00030 0.00049 101 4YY 0.00133 -0.00064 0.00104 -0.00019 -0.00033 102 4ZZ -0.00094 -0.00003 0.00011 0.00006 -0.00024 103 4XY -0.00492 -0.00352 0.00073 -0.00086 0.00058 104 4XZ 0.00060 0.00060 -0.00020 0.00036 0.00025 105 4YZ -0.00127 -0.00080 0.00012 -0.00006 0.00018 106 14 H 1S -0.01852 -0.00725 0.00091 0.00816 -0.00019 107 2S -0.01052 -0.00216 0.00403 0.00045 -0.00113 108 3PX 0.00097 0.00040 -0.00035 0.00037 -0.00012 109 3PY 0.00018 0.00028 0.00025 -0.00042 -0.00005 110 3PZ -0.00079 -0.00023 -0.00015 0.00026 0.00001 111 15 H 1S -0.01851 -0.00299 -0.00012 -0.01055 -0.00016 112 2S -0.01051 -0.00165 0.00389 -0.00176 -0.00098 113 3PX 0.00053 0.00042 -0.00041 -0.00024 -0.00009 114 3PY 0.00028 0.00010 0.00031 0.00050 -0.00005 115 3PZ 0.00111 0.00030 -0.00003 0.00018 -0.00006 116 16 H 1S 0.03878 0.01513 -0.00994 0.00399 -0.00278 117 2S 0.03447 0.02253 -0.00395 0.00536 -0.00250 118 3PX -0.00096 0.00012 0.00047 0.00009 -0.00004 119 3PY -0.00019 0.00015 -0.00014 0.00002 -0.00009 120 3PZ -0.00021 0.00011 0.00009 -0.00037 0.00000 121 17 N 1S 0.02244 -0.00145 0.00129 -0.00040 -0.00275 122 2S -0.05581 0.00340 -0.00303 0.00094 0.00672 123 2PX -0.04333 -0.06294 0.04238 -0.01313 0.00481 124 2PY 0.03844 0.04238 -0.05280 0.01168 0.01319 125 2PZ -0.01195 -0.01313 0.01169 -0.01881 -0.00309 126 3S -0.09902 0.00636 -0.00566 0.00175 0.00937 127 3PX -0.00838 -0.03406 0.02760 -0.00855 0.00215 128 3PY 0.00743 0.02761 -0.02744 0.00760 0.00771 129 3PZ -0.00232 -0.00855 0.00761 -0.00531 -0.00205 130 4XX 0.00569 -0.00358 -0.00501 0.00129 0.00040 131 4YY 0.00350 0.00373 0.00408 0.00111 -0.00038 132 4ZZ -0.00385 -0.00050 0.00124 -0.00249 -0.00044 133 4XY -0.01059 -0.00264 0.00077 -0.00206 0.00034 134 4XZ 0.00328 0.00051 -0.00206 -0.00412 0.00027 135 4YZ -0.00291 -0.00206 0.00030 0.00457 0.00010 41 42 43 44 45 41 4YY 0.00066 42 4ZZ 0.00014 0.00119 43 4XY -0.00039 0.00027 0.00175 44 4XZ 0.00006 -0.00039 -0.00023 0.00048 45 4YZ -0.00001 0.00004 0.00017 -0.00001 0.00126 46 6 C 1S -0.00073 -0.00083 0.00002 0.00063 -0.00124 47 2S 0.00127 0.00130 -0.00019 -0.00154 0.00294 48 2PX -0.00181 -0.00089 0.00066 0.00129 -0.00357 49 2PY 0.00332 0.00096 -0.00203 -0.00439 0.00548 50 2PZ 0.00319 -0.00128 -0.00134 -0.00367 0.00356 51 3S 0.00007 0.00298 0.00106 -0.00096 0.00399 52 3PX -0.00042 -0.00085 -0.00021 0.00075 -0.00148 53 3PY 0.00107 0.00087 0.00020 -0.00153 0.00231 54 3PZ 0.00051 -0.00013 -0.00003 -0.00127 0.00142 55 4XX -0.00018 -0.00014 0.00010 0.00027 -0.00028 56 4YY -0.00008 -0.00029 -0.00034 0.00004 -0.00005 57 4ZZ 0.00025 0.00026 0.00007 -0.00018 0.00009 58 4XY -0.00014 0.00033 0.00039 -0.00006 0.00031 59 4XZ -0.00028 0.00006 0.00034 0.00004 0.00003 60 4YZ 0.00030 -0.00021 -0.00037 -0.00025 0.00040 61 7 H 1S -0.00480 0.00412 0.00352 -0.00614 -0.00983 62 2S -0.00215 0.00451 0.00266 -0.00435 -0.00778 63 3PX 0.00011 0.00008 -0.00034 0.00002 -0.00007 64 3PY 0.00014 0.00019 -0.00007 0.00006 0.00036 65 3PZ -0.00026 0.00010 0.00000 -0.00019 -0.00011 66 8 H 1S -0.00305 -0.00951 0.01106 0.00312 0.00208 67 2S -0.00153 -0.00594 0.00839 0.00249 0.00161 68 3PX -0.00017 -0.00047 0.00023 0.00012 -0.00005 69 3PY -0.00018 0.00000 0.00028 -0.00008 0.00010 70 3PZ 0.00000 -0.00011 -0.00004 0.00012 0.00033 71 9 H 1S -0.00282 0.00410 -0.00107 -0.00117 0.01147 72 2S -0.00059 0.00415 -0.00099 -0.00126 0.00894 73 3PX 0.00000 0.00012 -0.00032 -0.00004 -0.00002 74 3PY 0.00010 0.00017 0.00008 -0.00012 -0.00036 75 3PZ 0.00025 -0.00008 -0.00011 0.00012 -0.00013 76 10 H 1S -0.00048 0.00083 0.00102 0.00056 0.00123 77 2S -0.00093 0.00007 0.00141 0.00088 0.00060 78 3PX -0.00001 0.00005 -0.00002 0.00002 0.00000 79 3PY 0.00005 0.00003 0.00002 -0.00005 0.00012 80 3PZ 0.00004 -0.00003 0.00000 -0.00004 0.00007 81 11 H 1S -0.00016 0.00188 0.00047 0.00000 0.00016 82 2S -0.00021 0.00166 0.00059 0.00012 -0.00112 83 3PX -0.00001 -0.00005 -0.00001 0.00004 -0.00006 84 3PY 0.00004 0.00000 -0.00001 -0.00008 0.00002 85 3PZ 0.00004 0.00006 -0.00002 -0.00007 0.00008 86 12 H 1S -0.00122 -0.00131 -0.00004 0.00161 -0.00286 87 2S -0.00094 -0.00212 -0.00088 0.00167 -0.00337 88 3PX 0.00002 0.00000 -0.00002 -0.00003 0.00001 89 3PY 0.00001 0.00000 -0.00002 -0.00002 0.00001 90 3PZ 0.00004 -0.00003 -0.00003 -0.00006 0.00007 91 13 C 1S 0.00022 -0.00009 -0.00112 -0.00030 -0.00027 92 2S -0.00115 -0.00038 0.00251 0.00078 0.00061 93 2PX 0.00550 0.00095 -0.00411 -0.00276 -0.00133 94 2PY 0.00247 -0.00064 0.00066 -0.00024 0.00000 95 2PZ 0.00118 0.00040 -0.00109 -0.00010 0.00035 96 3S -0.00031 -0.00106 0.00482 0.00055 0.00105 97 3PX 0.00191 0.00014 -0.00277 -0.00060 -0.00077 98 3PY 0.00087 0.00010 0.00020 -0.00009 0.00001 99 3PZ 0.00040 -0.00007 -0.00069 -0.00032 -0.00002 100 4XX -0.00022 -0.00022 -0.00060 0.00032 -0.00023 101 4YY 0.00012 0.00020 0.00019 -0.00017 0.00008 102 4ZZ 0.00021 -0.00001 0.00006 -0.00014 0.00006 103 4XY -0.00025 0.00003 0.00041 0.00015 0.00005 104 4XZ -0.00008 -0.00017 -0.00027 -0.00008 0.00014 105 4YZ -0.00002 -0.00007 0.00001 -0.00006 0.00031 106 14 H 1S 0.00070 0.00006 0.00164 -0.00009 -0.00067 107 2S 0.00074 0.00061 0.00103 -0.00027 -0.00137 108 3PX 0.00008 -0.00001 -0.00010 -0.00001 0.00002 109 3PY 0.00002 0.00001 -0.00002 -0.00001 0.00001 110 3PZ 0.00004 -0.00002 0.00004 0.00001 0.00002 111 15 H 1S 0.00087 -0.00016 0.00121 -0.00015 0.00122 112 2S 0.00102 0.00018 0.00033 -0.00061 0.00163 113 3PX 0.00009 -0.00002 -0.00006 -0.00003 -0.00007 114 3PY 0.00001 0.00001 -0.00002 -0.00002 -0.00002 115 3PZ 0.00000 0.00001 -0.00008 -0.00002 -0.00002 116 16 H 1S 0.00122 0.00019 -0.00260 -0.00067 -0.00065 117 2S 0.00106 0.00003 -0.00378 -0.00047 -0.00092 118 3PX 0.00004 0.00001 -0.00001 -0.00001 -0.00001 119 3PY 0.00008 0.00002 -0.00002 -0.00003 -0.00001 120 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00003 121 17 N 1S -0.00152 0.00262 0.00596 -0.00185 0.00164 122 2S 0.00394 -0.00538 -0.01342 0.00416 -0.00369 123 2PX -0.00783 0.00757 0.01687 -0.00408 0.00754 124 2PY -0.00753 -0.00970 -0.01089 0.00754 -0.00335 125 2PZ -0.00245 0.00680 0.00754 0.00690 -0.00956 126 3S 0.00574 -0.00643 -0.01752 0.00543 -0.00482 127 3PX -0.00502 0.00447 0.00975 -0.00263 0.00426 128 3PY -0.00414 -0.00499 -0.00674 0.00425 -0.00198 129 3PZ -0.00148 0.00398 0.00425 0.00421 -0.00493 130 4XX -0.00028 -0.00051 0.00040 0.00028 0.00015 131 4YY -0.00015 0.00027 -0.00004 -0.00019 0.00010 132 4ZZ 0.00016 0.00049 0.00038 -0.00032 -0.00005 133 4XY 0.00000 0.00032 0.00066 -0.00002 -0.00003 134 4XZ -0.00014 -0.00033 0.00002 0.00003 -0.00019 135 4YZ 0.00010 -0.00002 -0.00002 -0.00007 0.00083 46 47 48 49 50 46 6 C 1S 2.05256 47 2S -0.05908 0.31573 48 2PX -0.00209 0.00344 0.43630 49 2PY 0.01056 -0.01741 0.01030 0.38628 50 2PZ 0.01332 -0.02197 0.01300 -0.06568 0.35547 51 3S -0.17761 0.28731 0.00910 -0.04602 -0.05806 52 3PX -0.00021 0.00088 0.19926 0.00879 0.01104 53 3PY 0.00105 -0.00444 0.00876 0.15671 -0.05591 54 3PZ 0.00131 -0.00560 0.01107 -0.05591 0.13048 55 4XX -0.01405 -0.00772 -0.00651 -0.01674 -0.00032 56 4YY -0.01402 -0.00799 0.00323 0.00371 0.00188 57 4ZZ -0.01400 -0.00816 0.00267 0.01613 0.00236 58 4XY -0.00001 0.00007 -0.01744 0.00336 -0.00942 59 4XZ -0.00001 0.00008 0.00201 -0.00942 0.00271 60 4YZ 0.00004 -0.00041 -0.00942 0.00455 0.02051 61 7 H 1S 0.00378 -0.00866 0.00335 -0.01654 0.00006 62 2S 0.00095 -0.00414 0.00477 -0.00300 -0.00979 63 3PX -0.00002 0.00000 0.00018 0.00007 -0.00065 64 3PY -0.00006 0.00046 -0.00060 0.00048 0.00092 65 3PZ 0.00029 -0.00035 -0.00013 -0.00066 0.00075 66 8 H 1S 0.00377 -0.00863 0.01428 -0.00616 -0.00642 67 2S 0.00095 -0.00414 -0.00214 -0.00950 -0.00571 68 3PX 0.00020 -0.00057 0.00044 -0.00076 -0.00044 69 3PY 0.00015 -0.00008 0.00079 0.00078 0.00044 70 3PZ 0.00016 -0.00001 0.00045 0.00053 0.00019 71 9 H 1S -0.00758 0.01738 -0.01500 0.02714 0.01793 72 2S -0.00749 0.01903 -0.02794 0.04205 0.01980 73 3PX -0.00014 0.00027 0.00006 -0.00035 0.00013 74 3PY 0.00009 -0.00025 -0.00035 -0.00004 -0.00010 75 3PZ -0.00009 0.00007 0.00013 -0.00011 -0.00030 76 10 H 1S -0.05843 0.11411 -0.23772 -0.12858 -0.03379 77 2S -0.01083 0.03058 -0.17455 -0.09345 -0.02374 78 3PX -0.00505 0.00922 -0.00319 -0.00575 -0.00145 79 3PY -0.00261 0.00494 -0.00704 0.00236 -0.00263 80 3PZ -0.00058 0.00125 -0.00295 -0.00326 0.00520 81 11 H 1S -0.05842 0.11411 0.06430 0.15723 -0.21291 82 2S -0.01082 0.03058 0.04700 0.11618 -0.15510 83 3PX 0.00134 -0.00248 0.00663 -0.00187 0.00325 84 3PY 0.00344 -0.00614 -0.00140 0.00257 0.00398 85 3PZ -0.00437 0.00819 0.00344 0.00600 -0.00483 86 12 H 1S -0.05842 0.11410 0.20146 -0.17019 0.06811 87 2S -0.01082 0.03057 0.14761 -0.12401 0.05104 88 3PX 0.00424 -0.00780 -0.00064 0.00724 -0.00227 89 3PY -0.00349 0.00655 0.00806 -0.00033 0.00100 90 3PZ 0.00158 -0.00270 -0.00096 -0.00038 0.00533 91 13 C 1S -0.00341 0.00556 0.00803 0.00763 0.00501 92 2S 0.00556 -0.01314 -0.01869 -0.01760 -0.01149 93 2PX -0.00240 0.00542 0.00269 0.02616 0.01753 94 2PY -0.00832 0.01925 0.01922 0.01289 0.03367 95 2PZ -0.00853 0.01979 0.00941 0.03027 0.00681 96 3S 0.01192 -0.01698 -0.05411 -0.03508 -0.01462 97 3PX 0.00105 -0.00217 0.00869 0.01715 0.00411 98 3PY -0.00666 0.01021 0.01148 0.00244 0.02516 99 3PZ -0.00826 0.01293 -0.00250 0.02242 0.00341 100 4XX 0.00062 -0.00197 -0.00084 -0.00405 -0.00400 101 4YY -0.00077 0.00132 0.00081 0.00261 0.00344 102 4ZZ -0.00113 0.00208 0.00145 0.00355 0.00231 103 4XY 0.00025 -0.00046 -0.00045 0.00096 0.00072 104 4XZ -0.00007 0.00028 -0.00048 0.00240 0.00309 105 4YZ -0.00111 0.00268 0.00257 0.00486 0.00477 106 14 H 1S 0.00377 -0.00863 -0.00593 -0.01560 -0.00212 107 2S 0.00095 -0.00413 -0.00044 -0.00248 -0.01101 108 3PX -0.00012 0.00023 0.00006 0.00029 0.00047 109 3PY -0.00005 0.00044 0.00022 0.00038 0.00100 110 3PZ 0.00026 -0.00029 -0.00035 -0.00059 0.00097 111 15 H 1S -0.00759 0.01739 0.01026 0.02470 0.02384 112 2S -0.00750 0.01903 0.02352 0.03706 0.03185 113 3PX 0.00018 -0.00031 0.00022 0.00031 0.00009 114 3PY 0.00006 -0.00019 0.00031 -0.00017 0.00006 115 3PZ -0.00001 -0.00007 0.00008 0.00005 -0.00032 116 16 H 1S 0.00378 -0.00866 -0.01091 -0.00375 -0.01231 117 2S 0.00094 -0.00414 0.00266 -0.00996 -0.00460 118 3PX -0.00022 0.00049 0.00033 0.00051 0.00056 119 3PY 0.00019 -0.00019 -0.00081 0.00081 -0.00003 120 3PZ 0.00006 0.00024 -0.00024 0.00089 0.00027 121 17 N 1S 0.00668 -0.01105 0.00635 -0.03207 -0.04046 122 2S -0.00964 0.01515 -0.01397 0.07055 0.08903 123 2PX -0.00702 0.01426 -0.00300 0.02591 0.03269 124 2PY 0.03548 -0.07204 0.02591 -0.12872 -0.16512 125 2PZ 0.04478 -0.09092 0.03270 -0.16516 -0.20628 126 3S 0.00460 -0.01275 -0.01893 0.09568 0.12069 127 3PX -0.00271 0.00586 0.01126 0.01642 0.02065 128 3PY 0.01370 -0.02958 0.01635 -0.06824 -0.10440 129 3PZ 0.01730 -0.03734 0.02071 -0.10444 -0.11727 130 4XX 0.00261 -0.00510 0.00261 -0.00502 -0.00403 131 4YY -0.00101 0.00151 -0.00042 -0.00933 0.00524 132 4ZZ -0.00324 0.00558 -0.00137 0.01018 -0.00647 133 4XY 0.00086 -0.00157 -0.00953 0.00025 -0.00320 134 4XZ 0.00109 -0.00198 -0.00936 -0.00320 -0.00084 135 4YZ -0.00549 0.01003 -0.00320 0.00135 0.00803 51 52 53 54 55 51 3S 0.29847 52 3PX 0.00156 0.09246 53 3PY -0.00790 0.00503 0.06807 54 3PZ -0.00995 0.00634 -0.03206 0.05303 55 4XX -0.00415 -0.00313 -0.00649 0.00132 0.00122 56 4YY -0.00715 0.00154 0.00098 0.00045 0.00013 57 4ZZ -0.00899 0.00146 0.00613 -0.00098 -0.00055 58 4XY 0.00071 -0.00826 0.00193 -0.00386 0.00014 59 4XZ 0.00090 0.00054 -0.00386 0.00184 0.00037 60 4YZ -0.00453 -0.00386 -0.00045 0.00630 -0.00029 61 7 H 1S -0.01854 -0.00360 -0.01016 0.00204 0.00029 62 2S -0.01053 -0.00150 -0.00245 -0.00356 -0.00033 63 3PX 0.00010 0.00009 -0.00007 -0.00020 -0.00001 64 3PY 0.00120 -0.00023 0.00030 0.00042 -0.00005 65 3PZ -0.00038 -0.00011 -0.00047 0.00052 0.00002 66 8 H 1S -0.01849 0.00918 0.00198 -0.00559 0.00129 67 2S -0.01051 -0.00001 -0.00101 -0.00449 0.00108 68 3PX -0.00120 0.00039 -0.00028 -0.00025 0.00009 69 3PY -0.00003 0.00035 0.00038 0.00020 -0.00005 70 3PZ 0.00039 0.00041 0.00031 0.00013 -0.00001 71 9 H 1S 0.03877 -0.00415 0.01255 0.01298 -0.00180 72 2S 0.03447 -0.01130 0.01813 0.00976 -0.00240 73 3PX 0.00065 0.00001 -0.00027 0.00025 0.00000 74 3PY -0.00075 -0.00040 -0.00009 -0.00021 -0.00001 75 3PZ -0.00010 0.00004 0.00001 -0.00031 0.00002 76 10 H 1S 0.11622 -0.11110 -0.05058 -0.00471 0.00654 77 2S 0.03285 -0.08126 -0.03753 -0.00409 0.00605 78 3PX 0.00910 -0.00157 -0.00218 -0.00007 0.00009 79 3PY 0.00443 -0.00322 0.00107 -0.00126 -0.00011 80 3PZ 0.00072 -0.00128 -0.00176 0.00206 0.00011 81 11 H 1S 0.11620 0.02791 0.08095 -0.08715 -0.00885 82 2S 0.03284 0.02054 0.05878 -0.06444 -0.00544 83 3PX -0.00235 0.00308 -0.00092 0.00142 0.00003 84 3PY -0.00641 -0.00054 0.00063 0.00118 0.00001 85 3PZ 0.00750 0.00157 0.00280 -0.00215 -0.00048 86 12 H 1S 0.11620 0.09099 -0.06975 0.04219 0.00167 87 2S 0.03284 0.06673 -0.05158 0.03027 0.00258 88 3PX -0.00755 -0.00023 0.00304 -0.00144 -0.00010 89 3PY 0.00600 0.00370 -0.00010 0.00051 -0.00026 90 3PZ -0.00315 -0.00038 -0.00061 0.00189 0.00004 91 13 C 1S 0.01192 0.00895 0.00543 0.00199 -0.00109 92 2S -0.01696 -0.01420 -0.00818 -0.00269 0.00193 93 2PX -0.00364 0.00891 0.01730 0.00420 0.00019 94 2PY 0.04214 0.01169 0.00236 0.02504 -0.00207 95 2PZ 0.05087 -0.00244 0.02226 0.00328 -0.00184 96 3S -0.01410 -0.02814 -0.01182 -0.00014 0.00381 97 3PX -0.00966 0.00688 0.00823 -0.00183 -0.00034 98 3PY 0.01646 0.00577 -0.00240 0.01377 -0.00124 99 3PZ 0.02385 -0.00474 0.01255 0.00036 -0.00126 100 4XX -0.00283 -0.00050 -0.00202 -0.00194 0.00024 101 4YY 0.00059 0.00046 0.00110 0.00079 -0.00021 102 4ZZ 0.00282 0.00105 0.00143 0.00125 -0.00024 103 4XY -0.00205 -0.00051 -0.00043 -0.00044 -0.00019 104 4XZ -0.00143 -0.00020 0.00029 0.00068 -0.00012 105 4YZ 0.00330 0.00090 0.00174 0.00166 -0.00039 106 14 H 1S -0.01849 0.00050 -0.01052 0.00294 0.00110 107 2S -0.01051 0.00247 -0.00281 -0.00267 0.00021 108 3PX 0.00029 0.00011 0.00030 0.00007 0.00000 109 3PY 0.00118 0.00006 0.00023 0.00047 -0.00006 110 3PZ -0.00034 -0.00018 -0.00038 0.00056 0.00004 111 15 H 1S 0.03879 0.00024 0.01211 0.01404 -0.00192 112 2S 0.03448 0.00896 0.01614 0.01452 -0.00283 113 3PX -0.00066 0.00018 0.00019 -0.00005 0.00002 114 3PY -0.00063 0.00040 -0.00022 0.00001 -0.00001 115 3PZ -0.00041 0.00019 0.00011 -0.00035 0.00001 116 16 H 1S -0.01854 -0.00537 0.00338 -0.00897 0.00188 117 2S -0.01053 0.00175 -0.00117 -0.00406 0.00137 118 3PX 0.00088 0.00035 0.00010 0.00038 -0.00007 119 3PY -0.00023 -0.00039 0.00042 -0.00003 0.00001 120 3PZ 0.00088 -0.00021 0.00046 0.00014 -0.00006 121 17 N 1S 0.02245 0.00024 -0.00122 -0.00153 0.00290 122 2S -0.05583 -0.00057 0.00286 0.00361 -0.00601 123 2PX 0.00721 -0.01650 0.00671 0.00845 -0.00333 124 2PY -0.03642 0.00668 -0.04899 -0.04266 0.01015 125 2PZ -0.04599 0.00847 -0.04268 -0.06904 0.00970 126 3S -0.09906 -0.00106 0.00537 0.00674 -0.00725 127 3PX 0.00139 -0.00381 0.00438 0.00549 -0.00218 128 3PY -0.00702 0.00435 -0.02497 -0.02778 0.00530 129 3PZ -0.00888 0.00553 -0.02780 -0.03802 0.00562 130 4XX -0.00435 0.00130 -0.00143 -0.00099 0.00050 131 4YY 0.00268 -0.00039 -0.00429 0.00345 0.00029 132 4ZZ 0.00701 -0.00084 0.00543 -0.00283 -0.00050 133 4XY -0.00167 -0.00463 0.00013 -0.00141 0.00012 134 4XZ -0.00211 -0.00490 -0.00141 -0.00038 0.00034 135 4YZ 0.01066 -0.00141 0.00022 0.00329 -0.00029 56 57 58 59 60 56 4YY 0.00062 57 4ZZ 0.00026 0.00144 58 4XY -0.00020 0.00001 0.00121 59 4XZ -0.00001 -0.00043 -0.00001 0.00045 60 4YZ 0.00023 0.00039 -0.00007 -0.00004 0.00179 61 7 H 1S -0.00031 0.00058 -0.00071 0.00055 -0.00153 62 2S -0.00080 0.00135 0.00006 0.00003 -0.00166 63 3PX 0.00005 -0.00003 -0.00004 -0.00006 -0.00003 64 3PY -0.00006 0.00006 0.00010 0.00001 0.00007 65 3PZ 0.00001 0.00001 -0.00003 0.00002 0.00000 66 8 H 1S -0.00012 -0.00061 -0.00005 0.00137 -0.00051 67 2S -0.00027 -0.00059 0.00115 0.00144 -0.00006 68 3PX 0.00005 -0.00008 -0.00009 0.00001 -0.00002 69 3PY -0.00004 0.00009 0.00002 0.00003 -0.00001 70 3PZ 0.00000 0.00001 0.00001 -0.00001 0.00002 71 9 H 1S -0.00146 0.00188 0.00257 0.00003 0.00112 72 2S -0.00127 0.00225 0.00271 -0.00050 0.00210 73 3PX 0.00003 -0.00004 -0.00006 -0.00004 0.00000 74 3PY -0.00001 0.00003 0.00002 0.00001 -0.00001 75 3PZ 0.00003 -0.00006 -0.00005 -0.00002 0.00001 76 10 H 1S -0.00542 -0.00958 0.00990 0.00220 0.00136 77 2S -0.00265 -0.00604 0.00779 0.00208 0.00118 78 3PX -0.00028 -0.00046 0.00012 0.00011 -0.00010 79 3PY -0.00016 -0.00006 0.00035 -0.00010 0.00008 80 3PZ -0.00005 -0.00012 -0.00002 0.00008 0.00033 81 11 H 1S -0.00227 0.00265 0.00341 -0.00445 -0.01105 82 2S -0.00094 0.00374 0.00255 -0.00351 -0.00844 83 3PX 0.00010 0.00004 -0.00035 0.00008 -0.00001 84 3PY 0.00016 0.00028 -0.00002 -0.00005 0.00031 85 3PZ -0.00013 0.00006 0.00001 -0.00015 -0.00021 86 12 H 1S -0.00192 -0.00822 -0.01118 0.00494 -0.00391 87 2S 0.00010 -0.00531 -0.00875 0.00343 -0.00287 88 3PX 0.00021 0.00043 0.00012 -0.00018 0.00000 89 3PY -0.00008 -0.00009 -0.00035 0.00004 -0.00010 90 3PZ 0.00008 0.00009 -0.00010 0.00003 0.00033 91 13 C 1S -0.00045 0.00026 -0.00114 -0.00073 0.00000 92 2S 0.00059 -0.00109 0.00271 0.00179 0.00016 93 2PX -0.00240 0.00088 -0.00444 -0.00472 -0.00136 94 2PY -0.00146 0.00143 -0.00446 -0.00434 -0.00157 95 2PZ -0.00105 0.00108 -0.00385 -0.00202 -0.00082 96 3S -0.00064 -0.00259 0.00335 0.00113 -0.00099 97 3PX -0.00027 0.00086 -0.00163 -0.00158 0.00008 98 3PY -0.00054 0.00112 -0.00185 -0.00141 0.00020 99 3PZ -0.00017 0.00054 -0.00147 -0.00096 0.00027 100 4XX 0.00027 -0.00024 0.00017 0.00025 0.00003 101 4YY -0.00015 0.00030 -0.00009 -0.00007 0.00018 102 4ZZ -0.00009 0.00013 -0.00028 -0.00031 -0.00003 103 4XY 0.00008 0.00030 0.00041 0.00028 0.00034 104 4XZ 0.00026 -0.00008 0.00002 0.00011 0.00044 105 4YZ 0.00012 0.00013 -0.00021 -0.00002 0.00037 106 14 H 1S -0.00061 0.00007 0.00104 -0.00061 -0.00099 107 2S -0.00088 0.00089 0.00052 -0.00103 -0.00144 108 3PX -0.00003 0.00000 -0.00009 -0.00005 0.00001 109 3PY -0.00002 0.00003 -0.00011 -0.00005 0.00002 110 3PZ -0.00001 -0.00001 -0.00002 -0.00003 0.00002 111 15 H 1S -0.00060 0.00114 -0.00263 -0.00182 0.00008 112 2S -0.00033 0.00174 -0.00296 -0.00181 0.00090 113 3PX -0.00002 0.00002 -0.00007 -0.00007 -0.00003 114 3PY -0.00001 0.00002 0.00000 -0.00002 -0.00001 115 3PZ 0.00001 -0.00002 0.00001 0.00003 0.00002 116 16 H 1S -0.00011 -0.00121 -0.00015 -0.00004 -0.00038 117 2S 0.00014 -0.00130 -0.00134 -0.00026 -0.00047 118 3PX -0.00003 0.00005 -0.00007 -0.00008 -0.00002 119 3PY -0.00003 0.00003 0.00000 -0.00007 0.00000 120 3PZ -0.00001 0.00004 -0.00005 -0.00004 0.00001 121 17 N 1S -0.00105 -0.00349 0.00094 0.00119 -0.00600 122 2S 0.00290 0.00839 -0.00212 -0.00267 0.01351 123 2PX 0.00048 0.00209 0.01016 0.00923 0.00517 124 2PY 0.00868 -0.01501 0.00086 0.00517 -0.00939 125 2PZ -0.00643 0.00156 0.00517 0.00272 -0.01888 126 3S 0.00438 0.01155 -0.00277 -0.00349 0.01764 127 3PX 0.00047 0.00144 0.00532 0.00547 0.00279 128 3PY 0.00485 -0.00881 0.00070 0.00279 -0.00584 129 3PZ -0.00418 0.00027 0.00279 0.00182 -0.01097 130 4XX 0.00019 -0.00045 0.00007 0.00030 -0.00036 131 4YY -0.00013 -0.00037 -0.00017 0.00016 -0.00006 132 4ZZ -0.00028 0.00031 0.00022 -0.00032 -0.00033 133 4XY -0.00015 0.00014 0.00079 0.00011 0.00005 134 4XZ 0.00008 -0.00029 0.00022 0.00008 0.00014 135 4YZ -0.00010 -0.00028 0.00002 0.00011 0.00069 61 62 63 64 65 61 7 H 1S 0.21394 62 2S 0.13969 0.10133 63 3PX -0.00096 -0.00017 0.00011 64 3PY -0.00536 -0.00305 0.00006 0.00024 65 3PZ 0.00707 0.00373 -0.00006 -0.00017 0.00037 66 8 H 1S -0.02213 -0.03571 -0.00421 -0.00265 -0.00039 67 2S -0.03570 -0.03164 -0.00262 -0.00103 -0.00173 68 3PX 0.00158 -0.00033 -0.00016 -0.00020 0.00012 69 3PY 0.00281 0.00113 -0.00011 -0.00008 0.00018 70 3PZ -0.00381 -0.00309 -0.00003 0.00010 -0.00003 71 9 H 1S -0.02213 -0.03571 -0.00072 0.00269 0.00414 72 2S -0.03572 -0.03164 -0.00005 0.00289 0.00160 73 3PX 0.00120 0.00071 0.00008 0.00002 0.00010 74 3PY 0.00224 0.00271 0.00006 -0.00003 -0.00010 75 3PZ -0.00430 -0.00175 0.00009 0.00009 -0.00032 76 10 H 1S -0.00144 -0.00346 -0.00017 0.00032 0.00002 77 2S -0.00344 -0.00453 -0.00030 0.00016 -0.00009 78 3PX 0.00008 0.00004 0.00001 0.00001 0.00000 79 3PY -0.00031 -0.00015 -0.00001 0.00001 -0.00001 80 3PZ -0.00016 -0.00031 -0.00001 0.00002 0.00001 81 11 H 1S -0.00385 0.00768 0.00035 -0.00022 -0.00065 82 2S 0.00770 0.01405 0.00030 -0.00037 -0.00019 83 3PX -0.00026 -0.00024 0.00000 0.00000 0.00000 84 3PY 0.00069 0.00042 -0.00001 0.00000 0.00003 85 3PZ -0.00024 0.00017 0.00001 0.00000 -0.00002 86 12 H 1S 0.00530 -0.00069 0.00011 -0.00046 0.00018 87 2S 0.00728 0.00010 0.00019 -0.00080 0.00014 88 3PX -0.00003 0.00013 0.00000 0.00000 0.00000 89 3PY -0.00009 -0.00003 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00028 -0.00001 0.00001 0.00002 91 13 C 1S 0.00377 0.00094 -0.00012 -0.00022 0.00015 92 2S -0.00863 -0.00412 -0.00010 0.00030 -0.00048 93 2PX 0.01202 0.00971 0.00097 -0.00027 0.00066 94 2PY -0.00321 0.00463 0.00073 0.00017 -0.00014 95 2PZ 0.01133 -0.00334 -0.00079 -0.00043 0.00027 96 3S -0.01850 -0.01052 -0.00047 0.00032 -0.00113 97 3PX 0.00296 0.00242 0.00047 -0.00012 0.00031 98 3PY -0.00010 0.00357 0.00035 0.00022 -0.00004 99 3PZ 0.01055 0.00152 -0.00036 -0.00044 0.00021 100 4XX -0.00054 -0.00102 0.00006 -0.00005 0.00003 101 4YY 0.00113 0.00089 -0.00006 0.00002 0.00003 102 4ZZ -0.00003 0.00034 0.00002 0.00000 -0.00001 103 4XY -0.00090 0.00010 -0.00009 0.00005 -0.00008 104 4XZ -0.00034 -0.00093 0.00002 -0.00002 0.00002 105 4YZ -0.00124 -0.00152 -0.00006 0.00003 -0.00003 106 14 H 1S -0.00384 0.00769 0.00068 0.00028 -0.00022 107 2S 0.00769 0.01404 0.00050 -0.00005 0.00008 108 3PX -0.00045 -0.00049 0.00000 0.00001 -0.00001 109 3PY 0.00039 0.00004 -0.00002 -0.00001 0.00002 110 3PZ -0.00049 -0.00016 0.00002 0.00002 -0.00001 111 15 H 1S -0.00144 -0.00345 -0.00031 0.00011 -0.00016 112 2S -0.00345 -0.00454 -0.00023 0.00026 -0.00001 113 3PX 0.00032 0.00028 0.00002 -0.00002 0.00000 114 3PY 0.00006 0.00021 0.00002 0.00000 0.00001 115 3PZ 0.00015 -0.00001 0.00000 -0.00001 0.00001 116 16 H 1S 0.00528 -0.00072 0.00025 -0.00025 0.00036 117 2S 0.00725 0.00007 0.00053 -0.00028 0.00057 118 3PX 0.00003 0.00024 0.00001 0.00000 0.00000 119 3PY 0.00001 0.00014 0.00001 0.00001 0.00000 120 3PZ 0.00008 -0.00013 -0.00001 0.00000 0.00000 121 17 N 1S 0.00746 0.00523 -0.00047 0.00043 -0.00014 122 2S -0.01948 -0.01255 0.00097 -0.00059 -0.00005 123 2PX 0.01286 0.01582 -0.00273 0.00209 -0.00066 124 2PY -0.03110 -0.04597 0.00201 -0.00197 0.00031 125 2PZ 0.02678 0.04204 -0.00057 0.00025 -0.00025 126 3S -0.03826 -0.02081 0.00158 -0.00020 -0.00099 127 3PX 0.01724 0.01355 -0.00169 0.00094 0.00017 128 3PY -0.02042 -0.02567 0.00143 -0.00092 -0.00005 129 3PZ 0.01080 0.01986 -0.00041 0.00032 -0.00010 130 4XX -0.00402 -0.00387 -0.00014 -0.00005 -0.00010 131 4YY 0.00353 0.00167 0.00006 0.00003 0.00024 132 4ZZ 0.00267 0.00327 -0.00001 0.00000 -0.00005 133 4XY -0.00127 0.00114 -0.00003 0.00013 -0.00024 134 4XZ 0.00313 0.00079 -0.00006 -0.00020 0.00007 135 4YZ -0.00682 -0.00515 -0.00004 0.00025 -0.00014 66 67 68 69 70 66 8 H 1S 0.21393 67 2S 0.13968 0.10132 68 3PX 0.00815 0.00452 0.00041 69 3PY 0.00322 0.00137 0.00016 0.00018 70 3PZ 0.00168 0.00096 0.00005 0.00004 0.00014 71 9 H 1S -0.02213 -0.03573 -0.00016 0.00322 0.00381 72 2S -0.03571 -0.03166 -0.00160 0.00143 0.00251 73 3PX -0.00403 -0.00313 -0.00010 -0.00002 -0.00001 74 3PY -0.00270 -0.00091 -0.00016 -0.00012 -0.00017 75 3PZ -0.00120 0.00052 -0.00015 -0.00021 -0.00005 76 10 H 1S -0.00384 0.00767 -0.00012 -0.00067 -0.00037 77 2S 0.00767 0.01402 0.00024 -0.00042 -0.00016 78 3PX -0.00073 -0.00029 -0.00002 -0.00003 -0.00002 79 3PY 0.00024 0.00037 0.00000 0.00000 0.00000 80 3PZ 0.00004 0.00020 0.00000 -0.00001 0.00000 81 11 H 1S -0.00146 -0.00345 -0.00028 0.00022 0.00008 82 2S -0.00347 -0.00454 -0.00022 0.00024 -0.00014 83 3PX 0.00019 -0.00003 0.00001 0.00000 0.00001 84 3PY -0.00021 -0.00022 -0.00001 0.00002 -0.00001 85 3PZ -0.00022 -0.00027 -0.00002 0.00001 0.00000 86 12 H 1S 0.00529 -0.00071 0.00049 -0.00010 -0.00004 87 2S 0.00728 0.00009 0.00076 -0.00026 -0.00020 88 3PX 0.00007 -0.00011 0.00000 0.00001 0.00001 89 3PY 0.00001 -0.00025 0.00000 0.00001 0.00001 90 3PZ -0.00006 -0.00014 0.00000 0.00001 0.00001 91 13 C 1S -0.00759 -0.00749 -0.00010 0.00016 -0.00003 92 2S 0.01738 0.01902 0.00028 -0.00024 0.00008 93 2PX -0.03482 -0.05264 0.00004 -0.00036 0.00011 94 2PY -0.00316 0.00424 -0.00035 0.00000 -0.00010 95 2PZ -0.00778 -0.01225 0.00011 -0.00010 -0.00032 96 3S 0.03878 0.03447 0.00090 -0.00037 0.00022 97 3PX -0.01685 -0.02288 -0.00001 -0.00017 0.00010 98 3PY -0.00686 0.00041 -0.00050 -0.00001 -0.00013 99 3PZ -0.00349 -0.00525 0.00011 -0.00006 -0.00036 100 4XX -0.00173 -0.00105 0.00002 -0.00008 0.00001 101 4YY 0.00023 -0.00030 -0.00002 0.00007 -0.00001 102 4ZZ 0.00012 -0.00007 -0.00001 0.00002 0.00000 103 4XY 0.00327 0.00427 -0.00001 0.00006 -0.00001 104 4XZ -0.00070 -0.00052 0.00001 -0.00003 0.00001 105 4YZ 0.00075 0.00099 -0.00001 0.00001 0.00003 106 14 H 1S 0.00529 0.00727 -0.00006 0.00002 0.00006 107 2S -0.00070 0.00009 -0.00013 0.00018 -0.00022 108 3PX -0.00042 -0.00077 0.00000 -0.00001 0.00001 109 3PY -0.00018 -0.00016 0.00000 0.00001 -0.00001 110 3PZ 0.00020 0.00027 0.00000 -0.00001 0.00001 111 15 H 1S 0.00528 0.00725 -0.00003 0.00002 -0.00009 112 2S -0.00071 0.00007 -0.00020 0.00019 0.00012 113 3PX -0.00030 -0.00058 0.00001 -0.00002 -0.00001 114 3PY -0.00021 -0.00020 -0.00001 0.00001 0.00001 115 3PZ -0.00035 -0.00056 0.00000 0.00000 0.00000 116 16 H 1S -0.01585 -0.02632 0.00027 -0.00045 0.00009 117 2S -0.02633 -0.03199 -0.00005 -0.00049 0.00002 118 3PX -0.00036 -0.00005 -0.00002 0.00001 0.00000 119 3PY -0.00039 -0.00049 0.00000 -0.00001 0.00000 120 3PZ -0.00006 0.00001 0.00000 0.00000 -0.00001 121 17 N 1S 0.00746 0.00522 -0.00048 0.00042 -0.00013 122 2S -0.01947 -0.01253 0.00058 -0.00096 0.00018 123 2PX 0.04172 0.06259 -0.00219 0.00211 -0.00052 124 2PY -0.00387 -0.00178 0.00225 -0.00222 0.00061 125 2PZ 0.00971 0.01437 -0.00053 0.00058 -0.00054 126 3S -0.03825 -0.02079 -0.00018 -0.00186 0.00006 127 3PX 0.02477 0.03356 -0.00105 0.00157 -0.00032 128 3PY -0.01335 -0.00678 0.00074 -0.00154 0.00025 129 3PZ 0.00635 0.00801 -0.00027 0.00044 -0.00012 130 4XX 0.00896 0.00592 0.00034 0.00005 0.00014 131 4YY -0.00514 -0.00369 -0.00015 0.00003 -0.00002 132 4ZZ -0.00163 -0.00116 -0.00014 0.00003 -0.00012 133 4XY 0.00050 0.00319 -0.00019 -0.00010 -0.00009 134 4XZ 0.00291 0.00177 0.00019 0.00000 -0.00012 135 4YZ 0.00030 0.00087 -0.00009 -0.00001 0.00016 71 72 73 74 75 71 9 H 1S 0.21392 72 2S 0.13968 0.10133 73 3PX 0.00206 0.00139 0.00012 74 3PY -0.00608 -0.00342 -0.00002 0.00027 75 3PZ -0.00620 -0.00310 -0.00006 0.00019 0.00033 76 10 H 1S 0.00527 0.00723 0.00002 0.00009 -0.00002 77 2S -0.00072 0.00006 -0.00030 0.00004 -0.00001 78 3PX 0.00013 0.00006 0.00002 0.00000 0.00001 79 3PY 0.00044 0.00078 -0.00001 0.00000 0.00000 80 3PZ 0.00021 0.00027 0.00000 0.00000 0.00000 81 11 H 1S 0.00531 0.00732 -0.00009 -0.00001 0.00003 82 2S -0.00068 0.00012 -0.00007 0.00026 -0.00015 83 3PX -0.00025 -0.00051 0.00000 -0.00001 0.00001 84 3PY 0.00008 0.00024 0.00000 0.00002 -0.00002 85 3PZ 0.00043 0.00061 0.00000 0.00000 0.00000 86 12 H 1S -0.01585 -0.02634 0.00039 -0.00026 0.00024 87 2S -0.02634 -0.03200 0.00026 -0.00001 0.00041 88 3PX 0.00005 0.00026 -0.00001 0.00001 0.00000 89 3PY 0.00024 -0.00001 0.00001 -0.00002 0.00000 90 3PZ 0.00047 0.00041 0.00000 -0.00001 -0.00001 91 13 C 1S 0.00378 0.00095 -0.00005 -0.00024 -0.00017 92 2S -0.00865 -0.00414 -0.00029 0.00035 0.00036 93 2PX 0.01569 0.00746 0.00079 -0.00048 -0.00036 94 2PY -0.00405 0.00518 0.00069 0.00024 0.00047 95 2PZ -0.00462 0.00675 0.00098 0.00026 0.00038 96 3S -0.01852 -0.01052 -0.00090 0.00042 0.00077 97 3PX 0.00722 0.00293 0.00040 -0.00032 -0.00018 98 3PY -0.00107 0.00348 0.00034 0.00027 0.00019 99 3PZ -0.00815 -0.00066 0.00043 0.00033 0.00022 100 4XX -0.00072 -0.00141 0.00006 -0.00005 0.00000 101 4YY 0.00130 0.00116 -0.00004 0.00001 -0.00005 102 4ZZ -0.00001 0.00047 0.00001 0.00001 0.00002 103 4XY -0.00129 -0.00051 -0.00013 0.00006 0.00003 104 4XZ 0.00013 0.00005 0.00002 -0.00002 0.00000 105 4YZ 0.00059 0.00136 0.00002 -0.00001 0.00003 106 14 H 1S -0.00146 -0.00346 -0.00034 0.00012 0.00000 107 2S -0.00345 -0.00454 -0.00021 0.00026 -0.00012 108 3PX 0.00036 0.00025 0.00001 -0.00002 0.00001 109 3PY 0.00005 0.00022 0.00002 0.00000 0.00000 110 3PZ 0.00000 0.00011 0.00000 0.00000 0.00001 111 15 H 1S -0.00384 0.00770 0.00053 0.00032 0.00047 112 2S 0.00768 0.01404 0.00048 -0.00005 0.00016 113 3PX -0.00061 -0.00050 0.00000 0.00001 0.00001 114 3PY 0.00043 0.00005 -0.00001 -0.00002 -0.00002 115 3PZ 0.00020 -0.00008 -0.00001 -0.00001 -0.00001 116 16 H 1S 0.00530 -0.00070 0.00038 -0.00028 -0.00019 117 2S 0.00729 0.00010 0.00072 -0.00033 -0.00026 118 3PX 0.00007 0.00016 0.00001 0.00000 0.00000 119 3PY 0.00001 0.00016 0.00001 0.00001 0.00001 120 3PZ -0.00006 0.00021 0.00002 0.00001 0.00001 121 17 N 1S 0.00746 0.00522 -0.00048 0.00043 -0.00013 122 2S -0.01946 -0.01252 0.00084 -0.00056 0.00052 123 2PX 0.02242 0.03129 -0.00266 0.00195 -0.00072 124 2PY -0.03336 -0.04962 0.00189 -0.00191 0.00077 125 2PZ -0.01530 -0.02620 -0.00081 0.00087 -0.00038 126 3S -0.03825 -0.02078 0.00099 -0.00006 0.00158 127 3PX 0.01973 0.02016 -0.00143 0.00091 -0.00091 128 3PY -0.02103 -0.02725 0.00125 -0.00088 0.00074 129 3PZ -0.00016 -0.00935 -0.00038 0.00018 -0.00039 130 4XX -0.00083 -0.00205 -0.00017 -0.00017 0.00000 131 4YY 0.00464 0.00263 0.00017 -0.00003 -0.00019 132 4ZZ -0.00163 0.00049 -0.00003 0.00017 0.00008 133 4XY -0.00444 -0.00146 -0.00015 0.00026 0.00020 134 4XZ -0.00442 -0.00346 -0.00003 0.00008 0.00002 135 4YZ 0.00508 0.00508 0.00001 -0.00015 0.00004 76 77 78 79 80 76 10 H 1S 0.21394 77 2S 0.13969 0.10133 78 3PX 0.00692 0.00351 0.00038 79 3PY 0.00505 0.00287 0.00017 0.00022 80 3PZ 0.00250 0.00164 0.00008 0.00002 0.00012 81 11 H 1S -0.02214 -0.03570 0.00158 0.00280 -0.00382 82 2S -0.03572 -0.03164 -0.00037 0.00119 -0.00306 83 3PX -0.00420 -0.00266 -0.00011 -0.00018 0.00000 84 3PY -0.00267 -0.00097 -0.00022 -0.00008 0.00002 85 3PZ -0.00039 -0.00170 0.00015 0.00014 -0.00009 86 12 H 1S -0.02214 -0.03573 0.00395 -0.00287 0.00104 87 2S -0.03571 -0.03165 0.00137 -0.00296 0.00051 88 3PX -0.00445 -0.00196 -0.00031 -0.00006 -0.00011 89 3PY -0.00207 -0.00265 0.00013 -0.00003 -0.00001 90 3PZ -0.00091 -0.00026 -0.00009 -0.00006 0.00007 91 13 C 1S -0.00758 -0.00750 0.00007 -0.00009 -0.00015 92 2S 0.01738 0.01903 -0.00004 0.00023 0.00029 93 2PX -0.02119 -0.02489 -0.00032 -0.00006 -0.00009 94 2PY -0.02336 -0.03689 -0.00007 -0.00007 0.00036 95 2PZ -0.01697 -0.03098 -0.00010 0.00035 0.00011 96 3S 0.03876 0.03446 0.00019 0.00068 0.00070 97 3PX -0.01448 -0.01195 -0.00033 -0.00017 -0.00022 98 3PY -0.01037 -0.01579 0.00004 -0.00012 0.00030 99 3PZ -0.00508 -0.01263 0.00002 0.00040 0.00006 100 4XX 0.00208 0.00266 0.00005 -0.00003 -0.00004 101 4YY -0.00134 -0.00135 -0.00002 0.00001 0.00002 102 4ZZ -0.00212 -0.00273 -0.00002 0.00002 0.00001 103 4XY 0.00062 0.00150 -0.00002 0.00002 0.00000 104 4XZ -0.00027 0.00031 -0.00003 0.00001 0.00005 105 4YZ -0.00250 -0.00265 -0.00004 0.00002 0.00006 106 14 H 1S 0.00529 0.00727 0.00001 -0.00009 0.00001 107 2S -0.00071 0.00009 0.00001 -0.00002 -0.00031 108 3PX -0.00026 -0.00037 0.00000 0.00000 0.00000 109 3PY -0.00042 -0.00074 0.00000 0.00000 0.00001 110 3PZ 0.00009 0.00001 -0.00001 0.00000 0.00002 111 15 H 1S -0.01585 -0.02633 -0.00021 0.00026 0.00041 112 2S -0.02633 -0.03199 -0.00041 0.00005 0.00026 113 3PX -0.00050 -0.00041 -0.00002 -0.00001 0.00000 114 3PY -0.00018 0.00005 0.00000 -0.00001 -0.00001 115 3PZ 0.00003 0.00026 0.00000 -0.00001 -0.00001 116 16 H 1S 0.00530 0.00728 -0.00003 0.00002 -0.00008 117 2S -0.00069 0.00010 0.00011 -0.00027 -0.00009 118 3PX -0.00043 -0.00063 0.00000 0.00000 0.00000 119 3PY -0.00001 -0.00012 -0.00001 0.00002 0.00000 120 3PZ -0.00026 -0.00052 -0.00001 0.00001 0.00000 121 17 N 1S 0.00746 0.00522 0.00007 -0.00040 -0.00051 122 2S -0.01947 -0.01253 -0.00045 0.00056 0.00088 123 2PX 0.01930 0.03215 -0.00021 0.00062 0.00063 124 2PY 0.02936 0.04336 0.00053 -0.00182 -0.00192 125 2PZ 0.02479 0.03487 0.00053 -0.00196 -0.00293 126 3S -0.03827 -0.02081 -0.00157 0.00020 0.00099 127 3PX 0.00270 0.01262 -0.00029 0.00009 0.00023 128 3PY 0.01936 0.02427 0.00062 -0.00083 -0.00124 129 3PZ 0.02120 0.02211 0.00084 -0.00098 -0.00158 130 4XX -0.00046 0.00161 -0.00010 -0.00011 -0.00004 131 4YY 0.00289 0.00130 0.00016 -0.00007 0.00014 132 4ZZ -0.00024 -0.00184 0.00005 0.00021 -0.00014 133 4XY 0.00543 0.00493 0.00002 0.00016 0.00005 134 4XZ 0.00537 0.00403 0.00006 0.00011 0.00006 135 4YZ 0.00419 0.00132 0.00024 0.00019 0.00019 81 82 83 84 85 81 11 H 1S 0.21394 82 2S 0.13968 0.10133 83 3PX -0.00217 -0.00117 0.00015 84 3PY -0.00356 -0.00156 0.00005 0.00019 85 3PZ 0.00789 0.00441 -0.00007 -0.00017 0.00038 86 12 H 1S -0.02213 -0.03571 0.00340 -0.00339 0.00137 87 2S -0.03573 -0.03165 0.00292 -0.00150 -0.00041 88 3PX 0.00077 0.00187 0.00000 0.00018 -0.00008 89 3PY 0.00287 0.00098 0.00008 -0.00014 0.00022 90 3PZ -0.00401 -0.00254 0.00005 0.00011 -0.00014 91 13 C 1S 0.00376 0.00094 -0.00018 -0.00014 0.00019 92 2S -0.00861 -0.00412 0.00002 0.00012 -0.00056 93 2PX 0.00701 0.00690 0.00033 0.00047 0.00057 94 2PY 0.00418 0.00874 0.00062 0.00064 0.00072 95 2PZ 0.01469 -0.00144 -0.00051 -0.00070 0.00044 96 3S -0.01847 -0.01049 -0.00037 0.00017 -0.00120 97 3PX 0.00516 0.00455 0.00020 0.00020 0.00030 98 3PY -0.00336 0.00039 0.00036 0.00032 0.00024 99 3PZ 0.00906 0.00009 -0.00043 -0.00029 0.00038 100 4XX -0.00068 -0.00057 -0.00003 -0.00008 -0.00009 101 4YY -0.00004 -0.00014 0.00001 0.00003 0.00004 102 4ZZ 0.00128 0.00092 0.00002 0.00004 0.00011 103 4XY -0.00032 0.00012 -0.00002 0.00003 0.00000 104 4XZ -0.00141 -0.00160 0.00000 0.00004 0.00000 105 4YZ 0.00011 -0.00105 0.00001 0.00001 0.00009 106 14 H 1S -0.00384 0.00767 0.00046 0.00062 -0.00007 107 2S 0.00769 0.01403 0.00021 0.00038 0.00027 108 3PX -0.00006 -0.00024 0.00000 -0.00001 0.00000 109 3PY -0.00018 -0.00032 -0.00001 0.00000 0.00000 110 3PZ -0.00075 -0.00032 0.00002 0.00003 -0.00002 111 15 H 1S 0.00527 -0.00073 0.00005 0.00006 0.00050 112 2S 0.00722 0.00005 0.00022 0.00017 0.00078 113 3PX 0.00006 0.00017 0.00001 0.00001 0.00000 114 3PY -0.00002 0.00024 0.00001 0.00001 0.00000 115 3PZ 0.00007 -0.00009 -0.00001 -0.00001 0.00000 116 16 H 1S -0.00144 -0.00344 -0.00011 -0.00019 -0.00029 117 2S -0.00345 -0.00454 0.00011 -0.00024 -0.00023 118 3PX 0.00025 0.00029 0.00000 0.00001 0.00002 119 3PY 0.00017 0.00019 -0.00001 0.00002 0.00000 120 3PZ 0.00020 -0.00002 -0.00002 0.00000 0.00001 121 17 N 1S 0.00746 0.00522 0.00008 -0.00040 -0.00051 122 2S -0.01948 -0.01254 -0.00006 0.00093 0.00065 123 2PX -0.00952 -0.01460 -0.00042 0.00034 0.00027 124 2PY 0.00208 -0.00087 0.00037 -0.00203 -0.00228 125 2PZ 0.04189 0.06258 0.00029 -0.00215 -0.00251 126 3S -0.03824 -0.02079 0.00019 0.00186 -0.00005 127 3PX -0.00477 -0.00736 -0.00005 0.00024 0.00020 128 3PY 0.01223 0.00532 0.00005 -0.00143 -0.00080 129 3PZ 0.02567 0.03397 0.00012 -0.00162 -0.00122 130 4XX -0.00158 -0.00097 0.00008 -0.00003 -0.00016 131 4YY -0.00506 -0.00343 0.00006 -0.00002 -0.00015 132 4ZZ 0.00882 0.00547 -0.00016 -0.00007 0.00036 133 4XY -0.00001 0.00065 -0.00016 0.00004 -0.00007 134 4XZ -0.00308 -0.00221 -0.00014 0.00002 -0.00018 135 4YZ -0.00128 -0.00370 -0.00007 -0.00010 0.00016 86 87 88 89 90 86 12 H 1S 0.21394 87 2S 0.13970 0.10135 88 3PX -0.00630 -0.00330 0.00033 89 3PY 0.00630 0.00352 -0.00018 0.00029 90 3PZ -0.00057 0.00006 0.00004 -0.00006 0.00011 91 13 C 1S 0.00379 0.00095 -0.00028 0.00010 -0.00001 92 2S -0.00868 -0.00416 0.00029 -0.00050 -0.00003 93 2PX 0.00211 0.01009 0.00077 0.00083 0.00070 94 2PY 0.01612 0.00131 -0.00071 0.00042 -0.00014 95 2PZ 0.00457 0.00501 0.00016 0.00061 0.00022 96 3S -0.01856 -0.01054 0.00022 -0.00124 0.00002 97 3PX -0.00062 0.00390 0.00050 0.00038 0.00024 98 3PY 0.01055 0.00203 -0.00051 0.00029 0.00005 99 3PZ -0.00287 -0.00132 0.00011 0.00024 0.00011 100 4XX 0.00022 0.00094 -0.00002 -0.00007 -0.00005 101 4YY -0.00004 -0.00037 0.00000 0.00006 0.00005 102 4ZZ 0.00038 -0.00034 -0.00001 0.00006 0.00000 103 4XY -0.00158 -0.00192 -0.00001 -0.00005 -0.00002 104 4XZ -0.00057 -0.00016 0.00002 0.00002 0.00006 105 4YZ 0.00074 -0.00008 -0.00002 0.00010 0.00005 106 14 H 1S -0.00146 -0.00347 -0.00006 -0.00030 -0.00019 107 2S -0.00345 -0.00454 0.00007 -0.00015 -0.00031 108 3PX 0.00020 0.00033 0.00001 0.00002 0.00002 109 3PY 0.00028 0.00010 -0.00001 0.00001 0.00001 110 3PZ 0.00011 0.00006 0.00000 -0.00001 0.00001 111 15 H 1S 0.00531 -0.00069 -0.00013 0.00047 0.00015 112 2S 0.00732 0.00012 -0.00004 0.00079 0.00025 113 3PX 0.00001 0.00028 0.00002 0.00001 0.00001 114 3PY 0.00009 -0.00002 -0.00001 0.00000 0.00000 115 3PZ -0.00003 0.00013 0.00000 0.00000 0.00000 116 16 H 1S -0.00385 0.00770 0.00067 0.00011 0.00037 117 2S 0.00768 0.01405 0.00024 0.00032 0.00032 118 3PX 0.00015 -0.00022 -0.00002 0.00000 -0.00001 119 3PY -0.00069 -0.00038 0.00003 -0.00001 0.00001 120 3PZ -0.00031 -0.00027 0.00001 -0.00001 0.00000 121 17 N 1S 0.00746 0.00522 0.00008 -0.00040 -0.00050 122 2S -0.01947 -0.01253 0.00012 0.00051 0.00101 123 2PX -0.02261 -0.03582 -0.00021 0.00001 0.00033 124 2PY 0.03333 0.04983 0.00007 -0.00172 -0.00200 125 2PZ 0.01507 0.01908 0.00042 -0.00209 -0.00303 126 3S -0.03827 -0.02081 0.00099 -0.00005 0.00159 127 3PX -0.00822 -0.01647 -0.00007 0.00020 0.00025 128 3PY 0.02037 0.02702 -0.00013 -0.00077 -0.00141 129 3PZ 0.01870 0.01537 -0.00028 -0.00084 -0.00185 130 4XX 0.00121 0.00209 0.00007 -0.00006 -0.00002 131 4YY 0.00480 0.00296 -0.00023 0.00003 0.00007 132 4ZZ -0.00382 -0.00398 0.00008 0.00007 -0.00013 133 4XY -0.00625 -0.00513 0.00006 -0.00024 -0.00005 134 4XZ -0.00333 -0.00124 0.00001 -0.00021 0.00005 135 4YZ 0.00234 -0.00051 -0.00025 0.00018 0.00005 91 92 93 94 95 91 13 C 1S 2.05255 92 2S -0.05907 0.31570 93 2PX -0.01457 0.02402 0.33918 94 2PY -0.00852 0.01406 -0.05798 0.40443 95 2PZ -0.00287 0.00475 -0.01953 -0.01143 0.43448 96 3S -0.17759 0.28728 0.06354 0.03716 0.01249 97 3PX -0.00145 0.00614 0.11658 -0.04939 -0.01663 98 3PY -0.00084 0.00359 -0.04939 0.17216 -0.00972 99 3PZ -0.00028 0.00121 -0.01662 -0.00973 0.19778 100 4XX -0.01400 -0.00824 -0.00917 -0.01569 -0.00069 101 4YY -0.01403 -0.00789 0.00345 -0.00407 0.00290 102 4ZZ -0.01405 -0.00774 0.00144 0.01725 -0.00305 103 4XY 0.00004 -0.00036 -0.01964 0.00139 -0.00935 104 4XZ 0.00001 -0.00012 -0.00131 -0.00935 -0.00093 105 4YZ 0.00001 -0.00007 -0.00935 0.00283 0.01839 106 14 H 1S -0.05842 0.11408 0.05316 0.13962 -0.22773 107 2S -0.01082 0.03057 0.03779 0.10174 -0.16729 108 3PX 0.00098 -0.00200 0.00431 -0.00387 0.00367 109 3PY 0.00287 -0.00537 -0.00313 0.00229 0.00694 110 3PZ -0.00485 0.00884 0.00206 0.00585 -0.00223 111 15 H 1S -0.05842 0.11410 -0.04729 0.16289 0.21310 112 2S -0.01083 0.03059 -0.03587 0.11879 0.15607 113 3PX -0.00115 0.00189 0.00530 -0.00104 -0.00012 114 3PY 0.00336 -0.00628 0.00025 0.00080 -0.00801 115 3PZ 0.00448 -0.00825 0.00138 -0.00739 -0.00173 116 16 H 1S -0.05842 0.11408 0.18957 -0.18822 0.05313 117 2S -0.01081 0.03056 0.13789 -0.13876 0.03877 118 3PX 0.00386 -0.00728 -0.00333 0.00699 -0.00285 119 3PY -0.00407 0.00733 0.00496 0.00086 0.00148 120 3PZ 0.00109 -0.00205 -0.00274 0.00194 0.00683 121 17 N 1S 0.00669 -0.01106 0.04428 0.02590 0.00872 122 2S -0.00966 0.01518 -0.09743 -0.05698 -0.01920 123 2PX -0.04900 0.09949 -0.24722 -0.14587 -0.04911 124 2PY -0.02867 0.05822 -0.14593 -0.08319 -0.02875 125 2PZ -0.00964 0.01959 -0.04909 -0.02872 -0.00752 126 3S 0.00458 -0.01271 -0.13205 -0.07722 -0.02604 127 3PX -0.01893 0.04087 -0.14313 -0.09223 -0.03105 128 3PY -0.01108 0.02392 -0.09225 -0.03944 -0.01816 129 3PZ -0.00373 0.00805 -0.03102 -0.01817 0.00838 130 4XX -0.00442 0.00773 0.00313 -0.01041 -0.00299 131 4YY 0.00030 -0.00089 -0.00155 0.00951 -0.00006 132 4ZZ 0.00248 -0.00487 0.00417 0.00426 0.00418 133 4XY -0.00485 0.00886 -0.00900 0.00336 -0.00364 134 4XZ -0.00163 0.00298 -0.00244 -0.00364 0.00996 135 4YZ -0.00095 0.00174 -0.00364 0.00095 0.00794 96 97 98 99 100 96 3S 0.29844 97 3PX 0.01092 0.04506 98 3PY 0.00638 -0.02832 0.07693 99 3PZ 0.00213 -0.00953 -0.00558 0.09163 100 4XX -0.00996 -0.00127 -0.00578 0.00015 0.00165 101 4YY -0.00606 0.00128 -0.00171 0.00127 0.00016 102 4ZZ -0.00426 -0.00087 0.00698 -0.00159 -0.00059 103 4XY -0.00400 -0.00604 0.00255 -0.00373 0.00055 104 4XZ -0.00135 0.00039 -0.00373 0.00007 0.00048 105 4YZ -0.00079 -0.00373 0.00167 0.00869 0.00002 106 14 H 1S 0.11621 0.01261 0.05732 -0.10717 -0.00913 107 2S 0.03285 0.00990 0.04238 -0.07835 -0.00564 108 3PX -0.00140 0.00163 -0.00198 0.00160 0.00005 109 3PY -0.00493 -0.00139 0.00110 0.00320 0.00007 110 3PZ 0.00875 0.00030 0.00232 -0.00117 -0.00047 111 15 H 1S 0.11619 -0.03362 0.06804 0.09575 -0.00893 112 2S 0.03284 -0.02394 0.05023 0.07025 -0.00582 113 3PX 0.00241 0.00183 -0.00082 -0.00015 -0.00016 114 3PY -0.00581 0.00022 0.00044 -0.00367 0.00011 115 3PZ -0.00795 0.00106 -0.00316 -0.00071 0.00043 116 16 H 1S 0.11619 0.07539 -0.09357 0.02212 -0.00001 117 2S 0.03284 0.05589 -0.06813 0.01635 0.00169 118 3PX -0.00657 -0.00155 0.00318 -0.00132 -0.00005 119 3PY 0.00749 0.00155 -0.00006 0.00054 -0.00034 120 3PZ -0.00189 -0.00123 0.00091 0.00317 0.00001 121 17 N 1S 0.02244 0.00168 0.00098 0.00034 -0.00478 122 2S -0.05581 -0.00396 -0.00231 -0.00079 0.01130 123 2PX 0.05031 -0.07959 -0.03767 -0.01271 0.00490 124 2PY 0.02946 -0.03769 -0.03725 -0.00743 0.01581 125 2PZ 0.00988 -0.01268 -0.00741 -0.01769 0.00463 126 3S -0.09904 -0.00739 -0.00431 -0.00147 0.01534 127 3PX 0.00972 -0.04489 -0.02454 -0.00828 0.00349 128 3PY 0.00571 -0.02455 -0.01732 -0.00483 0.00927 129 3PZ 0.00190 -0.00825 -0.00483 -0.00459 0.00288 130 4XX 0.00930 0.00129 -0.00540 -0.00163 0.00018 131 4YY 0.00014 -0.00183 0.00443 -0.00027 -0.00032 132 4ZZ -0.00409 0.00095 0.00121 0.00199 -0.00053 133 4XY 0.00941 -0.00382 0.00200 -0.00162 -0.00021 134 4XZ 0.00317 -0.00108 -0.00163 0.00521 0.00023 135 4YZ 0.00185 -0.00162 0.00050 0.00380 -0.00017 101 102 103 104 105 101 4YY 0.00057 102 4ZZ 0.00021 0.00119 103 4XY -0.00013 -0.00014 0.00165 104 4XZ 0.00001 -0.00039 0.00008 0.00049 105 4YZ 0.00006 -0.00002 0.00011 0.00014 0.00123 106 14 H 1S -0.00457 0.00523 0.00231 -0.00354 -0.01041 107 2S -0.00201 0.00503 0.00197 -0.00311 -0.00809 108 3PX 0.00014 -0.00009 -0.00034 0.00005 0.00003 109 3PY 0.00013 0.00016 -0.00002 -0.00005 0.00037 110 3PZ -0.00024 0.00008 -0.00006 -0.00014 -0.00010 111 15 H 1S -0.00257 0.00303 -0.00269 -0.00376 0.01135 112 2S -0.00046 0.00365 -0.00188 -0.00249 0.00886 113 3PX 0.00002 -0.00003 -0.00030 -0.00001 -0.00014 114 3PY 0.00009 0.00023 0.00015 -0.00001 -0.00034 115 3PZ 0.00024 -0.00010 -0.00004 0.00016 -0.00015 116 16 H 1S 0.00078 -0.00923 -0.01163 0.00325 -0.00331 117 2S 0.00141 -0.00573 -0.00903 0.00259 -0.00253 118 3PX 0.00006 0.00047 0.00020 -0.00015 -0.00001 119 3PY -0.00011 -0.00008 -0.00030 -0.00006 -0.00005 120 3PZ 0.00005 0.00007 -0.00002 -0.00004 0.00036 121 17 N 1S 0.00038 0.00276 -0.00530 -0.00178 -0.00104 122 2S -0.00033 -0.00569 0.01194 0.00402 0.00235 123 2PX -0.00005 -0.01015 0.01951 0.00577 0.00596 124 2PY -0.01051 -0.00839 0.00209 0.00596 0.00003 125 2PZ -0.00034 -0.00533 0.00596 -0.00957 -0.00844 126 3S 0.00017 -0.00683 0.01559 0.00525 0.00307 127 3PX 0.00046 -0.00581 0.01134 0.00354 0.00328 128 3PY -0.00611 -0.00425 0.00163 0.00328 0.00019 129 3PZ -0.00003 -0.00322 0.00328 -0.00561 -0.00427 130 4XX -0.00022 -0.00058 -0.00025 0.00024 -0.00024 131 4YY -0.00009 0.00036 -0.00018 -0.00015 0.00006 132 4ZZ 0.00028 0.00048 -0.00022 -0.00031 0.00005 133 4XY -0.00024 -0.00013 0.00075 -0.00013 0.00003 134 4XZ -0.00009 -0.00034 -0.00015 0.00013 0.00032 135 4YZ 0.00004 0.00001 0.00001 0.00021 0.00076 106 107 108 109 110 106 14 H 1S 0.21392 107 2S 0.13968 0.10133 108 3PX -0.00323 -0.00204 0.00013 109 3PY -0.00515 -0.00287 0.00005 0.00024 110 3PZ 0.00653 0.00329 -0.00010 -0.00017 0.00035 111 15 H 1S -0.02212 -0.03571 -0.00070 0.00269 0.00415 112 2S -0.03571 -0.03165 -0.00013 0.00290 0.00158 113 3PX 0.00123 0.00063 0.00006 -0.00007 0.00007 114 3PY 0.00224 0.00272 -0.00003 -0.00002 -0.00012 115 3PZ -0.00429 -0.00176 0.00012 0.00006 -0.00032 116 16 H 1S -0.02212 -0.03573 0.00340 -0.00339 0.00138 117 2S -0.03573 -0.03167 0.00288 -0.00156 -0.00045 118 3PX 0.00079 0.00184 -0.00007 0.00014 -0.00011 119 3PY 0.00289 0.00093 0.00002 -0.00013 0.00024 120 3PZ -0.00399 -0.00258 0.00003 0.00017 -0.00008 121 17 N 1S 0.00746 0.00522 0.00055 0.00033 0.00010 122 2S -0.01947 -0.01253 -0.00094 -0.00041 -0.00049 123 2PX -0.02867 -0.04062 -0.00340 -0.00169 -0.00075 124 2PY -0.02713 -0.04055 -0.00164 -0.00125 -0.00055 125 2PZ 0.01709 0.02889 -0.00086 -0.00062 -0.00030 126 3S -0.03823 -0.02077 -0.00100 0.00005 -0.00159 127 3PX -0.02361 -0.02524 -0.00185 -0.00077 -0.00099 128 3PY -0.01651 -0.02196 -0.00107 -0.00051 -0.00053 129 3PZ 0.00129 0.01083 -0.00034 -0.00009 -0.00034 130 4XX 0.00088 -0.00140 0.00005 -0.00026 0.00009 131 4YY 0.00245 0.00149 -0.00009 0.00010 0.00011 132 4ZZ -0.00114 0.00098 0.00006 0.00014 -0.00009 133 4XY 0.00498 0.00212 -0.00025 -0.00014 0.00024 134 4XZ -0.00568 -0.00454 0.00006 0.00011 -0.00003 135 4YZ -0.00438 -0.00435 0.00004 0.00014 0.00002 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.13968 0.10132 113 3PX -0.00020 -0.00048 0.00010 114 3PY -0.00585 -0.00324 -0.00003 0.00028 115 3PZ -0.00673 -0.00354 -0.00002 0.00018 0.00035 116 16 H 1S -0.02213 -0.03571 0.00359 -0.00343 0.00057 117 2S -0.03570 -0.03164 0.00237 -0.00144 0.00180 118 3PX -0.00095 0.00057 -0.00009 0.00021 0.00007 119 3PY 0.00329 0.00122 0.00011 -0.00017 -0.00020 120 3PZ 0.00363 0.00302 -0.00005 -0.00008 -0.00001 121 17 N 1S 0.00746 0.00522 0.00055 0.00033 0.00011 122 2S -0.01948 -0.01253 -0.00107 -0.00038 0.00008 123 2PX -0.01908 -0.02506 -0.00353 -0.00181 -0.00059 124 2PY -0.02935 -0.04416 -0.00172 -0.00120 -0.00011 125 2PZ -0.02499 -0.03937 -0.00049 -0.00006 -0.00023 126 3S -0.03826 -0.02080 -0.00158 0.00019 0.00099 127 3PX -0.02111 -0.01858 -0.00213 -0.00068 0.00023 128 3PY -0.01708 -0.02350 -0.00120 -0.00049 0.00005 129 3PZ -0.00970 -0.01841 -0.00038 -0.00021 -0.00008 130 4XX -0.00322 -0.00401 0.00010 -0.00011 0.00001 131 4YY 0.00339 0.00234 -0.00004 0.00005 -0.00015 132 4ZZ 0.00202 0.00275 0.00002 0.00002 0.00006 133 4XY 0.00320 0.00037 -0.00009 -0.00011 -0.00030 134 4XZ 0.00431 0.00186 0.00001 -0.00026 -0.00006 135 4YZ 0.00597 0.00495 -0.00009 -0.00020 -0.00010 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.13970 0.10134 118 3PX -0.00733 -0.00415 0.00033 119 3PY 0.00471 0.00220 -0.00019 0.00025 120 3PZ -0.00192 -0.00106 0.00006 -0.00005 0.00015 121 17 N 1S 0.00746 0.00523 0.00056 0.00032 0.00011 122 2S -0.01948 -0.01254 -0.00076 -0.00083 -0.00013 123 2PX -0.04168 -0.06175 -0.00307 -0.00197 -0.00051 124 2PY 0.00415 0.01015 -0.00211 -0.00140 -0.00043 125 2PZ -0.00971 -0.01460 -0.00050 -0.00039 -0.00048 126 3S -0.03827 -0.02081 -0.00020 -0.00186 0.00005 127 3PX -0.02698 -0.03429 -0.00153 -0.00159 -0.00026 128 3PY -0.00836 -0.00025 -0.00077 -0.00109 -0.00012 129 3PZ -0.00570 -0.00779 -0.00030 -0.00031 -0.00008 130 4XX 0.00823 0.00444 -0.00037 0.00015 -0.00017 131 4YY -0.00446 -0.00231 0.00018 -0.00004 0.00006 132 4ZZ -0.00159 -0.00106 0.00015 0.00000 0.00010 133 4XY -0.00355 -0.00505 -0.00005 0.00010 -0.00004 134 4XZ 0.00293 0.00182 -0.00019 0.00005 0.00015 135 4YZ -0.00067 -0.00110 -0.00004 0.00003 0.00014 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.11907 0.40082 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53113 125 2PZ 0.00000 0.00001 -0.00002 0.00001 0.53114 126 3S -0.22667 0.50007 -0.00002 -0.00004 0.00000 127 3PX 0.00000 0.00000 0.30739 -0.00003 0.00000 128 3PY 0.00001 -0.00002 -0.00001 0.30742 0.00000 129 3PZ 0.00001 -0.00001 -0.00001 0.00000 0.30745 130 4XX -0.01350 -0.00722 0.00381 0.01210 0.00088 131 4YY -0.01350 -0.00722 -0.00218 0.00024 -0.00198 132 4ZZ -0.01350 -0.00723 -0.00164 -0.01235 0.00111 133 4XY 0.00000 0.00000 0.01397 -0.00251 0.00687 134 4XZ 0.00000 0.00000 0.00101 0.00687 -0.00189 135 4YZ 0.00000 0.00000 0.00687 -0.00229 -0.01426 126 127 128 129 130 126 3S 0.64205 127 3PX -0.00002 0.18055 128 3PY -0.00005 -0.00002 0.18058 129 3PZ -0.00002 0.00000 0.00000 0.18061 130 4XX -0.00883 0.00186 0.00591 0.00043 0.00146 131 4YY -0.00883 -0.00106 0.00012 -0.00096 -0.00021 132 4ZZ -0.00883 -0.00080 -0.00603 0.00054 -0.00046 133 4XY 0.00000 0.00682 -0.00122 0.00335 0.00005 134 4XZ 0.00000 0.00049 0.00335 -0.00092 0.00015 135 4YZ 0.00000 0.00335 -0.00112 -0.00696 -0.00002 131 132 133 134 135 131 4YY 0.00119 132 4ZZ -0.00020 0.00145 133 4XY -0.00008 0.00003 0.00135 134 4XZ 0.00001 -0.00015 -0.00003 0.00100 135 4YZ 0.00002 0.00000 0.00001 0.00003 0.00136 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.01294 0.31572 3 2PX 0.00000 0.00000 0.43040 4 2PY 0.00000 0.00000 0.00000 0.39958 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34809 6 3S -0.03273 0.23339 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11068 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09574 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07076 10 4XX -0.00111 -0.00551 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00563 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00582 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00191 0.03121 0.05645 0.04092 0.00310 17 2S -0.00100 0.01456 0.02987 0.02148 0.00158 18 3PX -0.00015 0.00174 0.00006 0.00154 0.00009 19 3PY -0.00010 0.00125 0.00183 0.00000 0.00020 20 3PZ -0.00001 0.00009 0.00020 0.00026 0.00064 21 3 H 1S -0.00191 0.03122 0.00136 0.04133 0.05778 22 2S -0.00100 0.01456 0.00071 0.02194 0.03027 23 3PX 0.00000 0.00004 0.00103 0.00004 0.00011 24 3PY -0.00011 0.00128 0.00002 -0.00007 0.00122 25 3PZ -0.00015 0.00176 0.00010 0.00172 0.00064 26 4 H 1S -0.00191 0.03122 0.07283 0.02373 0.00391 27 2S -0.00100 0.01456 0.03838 0.01243 0.00212 28 3PX -0.00019 0.00223 0.00081 0.00145 0.00016 29 3PY -0.00006 0.00072 0.00161 0.00007 0.00002 30 3PZ -0.00001 0.00012 0.00003 -0.00003 0.00072 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00004 -0.00012 -0.00006 33 2PX 0.00000 0.00000 0.00000 -0.00009 -0.00004 34 2PY 0.00000 -0.00011 -0.00006 -0.00014 -0.00031 35 2PZ 0.00000 -0.00010 -0.00001 -0.00027 -0.00006 36 3S 0.00006 -0.00088 -0.00087 -0.00202 -0.00067 37 3PX -0.00001 0.00019 0.00004 -0.00071 0.00000 38 3PY 0.00008 -0.00095 -0.00049 -0.00037 -0.00214 39 3PZ 0.00011 -0.00126 0.00022 -0.00180 -0.00024 40 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 42 4ZZ 0.00000 0.00001 0.00000 0.00003 0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00001 0.00001 0.00004 0.00004 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00001 0.00000 -0.00020 48 2PX 0.00000 -0.00001 -0.00001 0.00000 -0.00007 49 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 50 2PZ 0.00000 -0.00021 -0.00007 0.00000 -0.00081 51 3S 0.00006 -0.00088 -0.00013 -0.00012 -0.00331 52 3PX 0.00001 -0.00013 -0.00049 0.00001 -0.00048 53 3PY -0.00001 0.00007 0.00000 0.00021 -0.00006 54 3PZ 0.00017 -0.00196 -0.00051 0.00003 -0.00419 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00000 0.00002 0.00001 0.00000 0.00013 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00002 0.00020 0.00018 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 67 2S 0.00000 -0.00014 0.00012 -0.00018 -0.00014 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 72 2S 0.00000 -0.00014 0.00000 -0.00007 -0.00012 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 77 2S 0.00000 -0.00014 0.00005 0.00005 -0.00029 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00002 0.00000 0.00038 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00014 0.00006 0.00008 -0.00032 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00012 -0.00008 -0.00001 93 2PX 0.00000 -0.00007 -0.00010 -0.00027 -0.00009 94 2PY 0.00000 -0.00009 -0.00024 -0.00004 -0.00011 95 2PZ 0.00000 -0.00005 -0.00005 -0.00008 0.00000 96 3S 0.00006 -0.00088 -0.00235 -0.00138 0.00017 97 3PX 0.00004 -0.00039 -0.00048 -0.00194 -0.00023 98 3PY 0.00007 -0.00083 -0.00168 0.00007 -0.00080 99 3PZ 0.00007 -0.00080 0.00012 -0.00057 0.00003 100 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 101 4YY 0.00000 0.00000 0.00001 0.00001 0.00001 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00001 0.00002 0.00001 104 4XZ 0.00000 0.00001 0.00001 0.00002 0.00001 105 4YZ 0.00000 0.00001 0.00002 0.00001 0.00001 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00015 0.00016 0.00009 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 112 2S 0.00000 -0.00014 -0.00013 -0.00005 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 117 2S 0.00000 -0.00014 0.00001 -0.00012 -0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00005 -0.00023 -0.00054 122 2S -0.00003 0.00136 0.00102 0.00496 0.01156 123 2PX -0.00002 0.00090 -0.00054 0.00139 0.00325 124 2PY -0.00012 0.00438 0.00139 0.00240 0.01587 125 2PZ -0.00027 0.01021 0.00325 0.01588 0.02659 126 3S 0.00019 -0.00333 0.00218 0.01063 0.02475 127 3PX -0.00013 0.00134 0.00030 0.00167 0.00390 128 3PY -0.00065 0.00657 0.00168 -0.00242 0.01908 129 3PZ -0.00153 0.01531 0.00390 0.01909 0.01620 130 4XX 0.00000 -0.00028 0.00003 -0.00023 -0.00026 131 4YY 0.00000 -0.00003 0.00005 -0.00033 0.00038 132 4ZZ -0.00005 0.00115 0.00031 0.00178 -0.00083 133 4XY -0.00001 0.00011 0.00032 0.00000 0.00032 134 4XZ -0.00002 0.00025 0.00052 0.00032 0.00022 135 4YZ -0.00008 0.00124 0.00032 -0.00012 0.00136 6 7 8 9 10 6 3S 0.29852 7 3PX 0.00000 0.08960 8 3PY 0.00000 0.00000 0.07456 9 3PZ 0.00000 0.00000 0.00000 0.04942 10 4XX -0.00284 0.00000 0.00000 0.00000 0.00120 11 4YY -0.00400 0.00000 0.00000 0.00000 0.00006 12 4ZZ -0.00594 0.00000 0.00000 0.00000 -0.00018 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04381 0.03751 0.02380 0.00086 0.00081 17 2S 0.02314 0.03099 0.01989 0.00078 0.00121 18 3PX 0.00102 -0.00003 0.00030 0.00000 0.00001 19 3PY 0.00068 0.00042 0.00001 0.00004 -0.00007 20 3PZ 0.00004 0.00004 0.00007 0.00036 0.00001 21 3 H 1S 0.04381 0.00067 0.02891 0.03259 -0.00120 22 2S 0.02314 0.00056 0.02380 0.02730 -0.00216 23 3PX 0.00002 0.00066 0.00001 0.00003 0.00000 24 3PY 0.00077 0.00000 0.00002 0.00019 -0.00001 25 3PZ 0.00095 0.00002 0.00039 -0.00010 -0.00005 26 4 H 1S 0.04381 0.04528 0.01334 0.00355 0.00195 27 2S 0.02314 0.03762 0.01117 0.00287 0.00225 28 3PX 0.00127 -0.00003 0.00030 0.00005 0.00002 29 3PY 0.00039 0.00036 0.00018 0.00000 -0.00005 30 3PZ 0.00009 0.00000 -0.00002 0.00037 -0.00001 31 5 C 1S 0.00006 0.00005 0.00010 0.00003 0.00000 32 2S -0.00088 -0.00055 -0.00117 -0.00030 0.00000 33 2PX 0.00022 0.00005 -0.00072 0.00000 0.00000 34 2PY -0.00170 -0.00050 -0.00037 -0.00213 0.00000 35 2PZ -0.00208 0.00021 -0.00180 -0.00023 0.00000 36 3S -0.00227 -0.00233 -0.00384 -0.00020 0.00009 37 3PX 0.00117 0.00039 -0.00126 0.00044 -0.00001 38 3PY -0.00282 -0.00096 0.00010 -0.00343 0.00004 39 3PZ -0.00471 0.00074 -0.00296 -0.00012 0.00005 40 4XX -0.00007 0.00000 -0.00013 -0.00012 0.00000 41 4YY -0.00003 0.00000 0.00006 0.00004 0.00000 42 4ZZ 0.00014 0.00003 0.00018 0.00010 0.00000 43 4XY -0.00004 0.00001 -0.00003 -0.00003 0.00000 44 4XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 45 4YZ 0.00008 0.00001 0.00008 0.00006 0.00000 46 6 C 1S 0.00006 0.00001 0.00001 0.00016 0.00000 47 2S -0.00088 -0.00007 -0.00008 -0.00188 0.00000 48 2PX -0.00022 -0.00049 0.00001 -0.00047 0.00000 49 2PY 0.00010 0.00000 0.00021 -0.00006 0.00000 50 2PZ -0.00344 -0.00051 0.00002 -0.00419 0.00000 51 3S -0.00226 -0.00016 -0.00037 -0.00583 -0.00004 52 3PX -0.00047 -0.00196 0.00002 -0.00081 0.00000 53 3PY 0.00034 0.00001 0.00126 -0.00008 0.00000 54 3PZ -0.00623 -0.00085 0.00003 -0.00468 -0.00002 55 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 0.00000 -0.00015 0.00000 57 4ZZ 0.00009 0.00002 0.00000 0.00040 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00002 -0.00001 0.00000 0.00003 0.00000 60 4YZ -0.00002 0.00000 0.00000 -0.00003 0.00000 61 7 H 1S 0.00009 0.00000 0.00008 0.00011 0.00000 62 2S 0.00113 0.00006 0.00098 0.00093 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00038 -0.00025 0.00009 -0.00038 0.00000 67 2S -0.00126 0.00030 -0.00006 -0.00064 0.00005 68 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 69 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 70 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 71 9 H 1S -0.00038 0.00006 -0.00064 0.00004 0.00000 72 2S -0.00125 0.00023 -0.00047 -0.00017 0.00000 73 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 74 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 75 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 10 H 1S -0.00038 -0.00008 0.00001 -0.00048 0.00000 77 2S -0.00126 -0.00001 0.00022 -0.00062 0.00002 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00002 0.00000 0.00000 -0.00002 0.00000 81 11 H 1S 0.00009 0.00001 0.00001 0.00016 0.00000 82 2S 0.00113 0.00011 0.00001 0.00186 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00038 -0.00036 -0.00003 -0.00016 0.00000 87 2S -0.00125 -0.00025 0.00026 -0.00042 0.00000 88 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 91 13 C 1S 0.00006 0.00012 0.00007 -0.00001 0.00000 92 2S -0.00088 -0.00142 -0.00078 0.00017 0.00001 93 2PX -0.00083 -0.00049 -0.00194 -0.00023 0.00002 94 2PY -0.00146 -0.00170 0.00007 -0.00079 0.00003 95 2PZ -0.00128 0.00012 -0.00056 0.00003 0.00001 96 3S -0.00226 -0.00527 -0.00240 0.00131 0.00017 97 3PX -0.00040 -0.00037 -0.00320 0.00025 0.00014 98 3PY -0.00266 -0.00286 0.00034 -0.00133 0.00016 99 3PZ -0.00329 0.00073 -0.00102 0.00040 0.00007 100 4XX -0.00013 -0.00005 -0.00010 -0.00004 0.00000 101 4YY 0.00000 0.00005 0.00005 0.00002 0.00000 102 4ZZ 0.00012 0.00009 0.00006 0.00000 0.00000 103 4XY -0.00001 0.00000 0.00001 0.00001 0.00000 104 4XZ 0.00003 0.00003 0.00006 0.00000 0.00000 105 4YZ 0.00006 0.00006 0.00003 0.00000 0.00000 106 14 H 1S 0.00009 0.00004 0.00007 0.00008 0.00000 107 2S 0.00112 0.00069 0.00078 0.00050 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 0.00006 -0.00060 0.00000 0.00000 112 2S -0.00126 0.00014 -0.00050 -0.00004 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00038 -0.00053 0.00009 -0.00010 0.00000 117 2S -0.00126 -0.00005 -0.00005 -0.00031 0.00003 118 3PX -0.00002 -0.00002 0.00000 -0.00001 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00001 -0.00005 -0.00011 0.00000 122 2S -0.01291 0.00012 0.00058 0.00134 -0.00018 123 2PX 0.00055 -0.00243 0.00046 0.00107 0.00006 124 2PY 0.00270 0.00046 -0.00196 0.00523 -0.00027 125 2PZ 0.00629 0.00107 0.00523 0.00516 -0.00041 126 3S -0.04568 0.00031 0.00148 0.00344 -0.00105 127 3PX 0.00035 -0.00264 0.00066 0.00155 -0.00021 128 3PY 0.00173 0.00067 -0.00503 0.00757 -0.00077 129 3PZ 0.00403 0.00155 0.00757 0.00015 -0.00137 130 4XX -0.00073 -0.00017 -0.00021 -0.00013 0.00002 131 4YY 0.00019 0.00009 -0.00067 0.00079 0.00002 132 4ZZ 0.00215 0.00026 0.00143 -0.00062 -0.00006 133 4XY 0.00006 0.00025 0.00000 0.00007 0.00000 134 4XZ 0.00014 0.00044 0.00007 0.00002 0.00001 135 4YZ 0.00070 0.00007 0.00006 0.00013 -0.00001 11 12 13 14 15 11 4YY 0.00058 12 4ZZ 0.00007 0.00152 13 4XY 0.00000 0.00000 0.00122 14 4XZ 0.00000 0.00000 0.00000 0.00053 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 16 2 H 1S -0.00046 -0.00122 0.00327 0.00021 0.00017 17 2S 0.00007 -0.00208 0.00060 0.00005 0.00003 18 3PX -0.00006 -0.00005 0.00002 0.00001 -0.00001 19 3PY 0.00000 -0.00001 0.00005 -0.00001 0.00000 20 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00005 21 3 H 1S -0.00004 0.00046 0.00008 0.00011 0.00337 22 2S 0.00026 0.00113 0.00001 0.00002 0.00062 23 3PX 0.00000 0.00000 -0.00006 -0.00002 0.00000 24 3PY 0.00000 -0.00010 0.00000 -0.00001 0.00003 25 3PZ -0.00003 0.00001 0.00000 0.00001 0.00006 26 4 H 1S -0.00107 -0.00109 0.00241 0.00044 0.00013 27 2S -0.00096 -0.00196 0.00045 0.00007 0.00002 28 3PX -0.00007 -0.00005 0.00003 0.00002 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00004 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 34 2PY 0.00002 -0.00001 0.00002 0.00002 0.00003 35 2PZ 0.00002 0.00000 0.00002 0.00001 0.00001 36 3S 0.00004 -0.00012 0.00006 0.00002 -0.00002 37 3PX 0.00003 -0.00003 -0.00001 -0.00001 0.00001 38 3PY 0.00011 -0.00013 0.00004 0.00005 0.00001 39 3PZ 0.00008 -0.00004 0.00005 0.00002 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00001 0.00012 0.00000 0.00001 0.00001 51 3S 0.00003 0.00006 0.00000 0.00000 0.00002 52 3PX 0.00000 0.00002 0.00000 -0.00001 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 54 3PZ -0.00009 0.00035 0.00000 0.00001 0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S -0.00001 -0.00004 -0.00001 0.00000 -0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00002 0.00002 0.00001 0.00000 -0.00002 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 -0.00006 0.00000 0.00000 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00001 0.00000 0.00000 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00003 -0.00004 0.00001 -0.00002 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00001 -0.00001 0.00004 0.00001 0.00000 94 2PY 0.00000 -0.00001 0.00003 0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S -0.00002 -0.00009 0.00008 -0.00004 -0.00004 97 3PX 0.00004 -0.00016 0.00007 0.00001 -0.00003 98 3PY 0.00004 -0.00013 0.00005 0.00000 -0.00001 99 3PZ 0.00001 -0.00001 0.00002 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00002 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00001 -0.00002 -0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00004 -0.00001 -0.00001 -0.00006 122 2S 0.00004 0.00130 0.00013 0.00030 0.00147 123 2PX 0.00003 0.00036 0.00021 0.00028 0.00045 124 2PY -0.00022 0.00200 0.00003 0.00045 0.00022 125 2PZ 0.00017 0.00016 0.00045 0.00049 0.00271 126 3S 0.00027 0.00336 0.00013 0.00030 0.00147 127 3PX 0.00006 0.00046 0.00028 0.00047 0.00021 128 3PY -0.00076 0.00243 -0.00001 0.00021 -0.00008 129 3PZ 0.00049 0.00037 0.00021 0.00014 0.00074 130 4XX 0.00001 -0.00005 0.00000 0.00001 -0.00002 131 4YY 0.00000 -0.00006 0.00000 -0.00002 0.00000 132 4ZZ -0.00004 0.00004 -0.00002 0.00002 -0.00007 133 4XY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 134 4XZ -0.00002 0.00002 -0.00002 -0.00001 0.00000 135 4YZ -0.00001 -0.00006 0.00000 0.00000 0.00008 16 17 18 19 20 16 2 H 1S 0.21393 17 2S 0.09195 0.10133 18 3PX 0.00000 0.00000 0.00031 19 3PY 0.00000 0.00000 0.00000 0.00029 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 21 3 H 1S -0.00040 -0.00527 0.00001 0.00005 0.00003 22 2S -0.00527 -0.01262 -0.00003 0.00010 0.00010 23 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00011 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00527 0.00009 0.00000 0.00000 27 2S -0.00527 -0.01262 0.00019 -0.00002 0.00001 28 3PX 0.00008 0.00013 0.00001 0.00000 0.00000 29 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00022 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 36 3S 0.00009 0.00113 0.00000 0.00000 0.00000 37 3PX 0.00006 0.00033 0.00000 0.00000 0.00000 38 3PY 0.00010 0.00106 0.00000 0.00000 0.00000 39 3PZ 0.00003 0.00059 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 50 2PZ -0.00002 -0.00028 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00125 0.00000 0.00000 -0.00002 52 3PX -0.00005 -0.00002 0.00000 0.00000 0.00000 53 3PY -0.00001 0.00020 0.00000 0.00000 0.00001 54 3PZ -0.00048 -0.00058 0.00000 0.00000 -0.00002 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00006 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 67 2S 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00250 0.00000 0.00000 0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00015 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00003 -0.00023 0.00000 -0.00001 0.00000 98 3PY -0.00062 -0.00046 0.00001 -0.00001 -0.00001 99 3PZ 0.00004 0.00029 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00001 0.00001 0.00000 118 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00002 -0.00036 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00250 0.00000 0.00000 0.00001 125 2PZ -0.00012 -0.00191 0.00000 0.00001 0.00001 126 3S -0.00204 -0.00466 -0.00002 -0.00001 0.00003 127 3PX 0.00004 -0.00056 -0.00001 0.00000 -0.00001 128 3PY -0.00194 -0.00633 -0.00001 0.00003 0.00008 129 3PZ -0.00228 -0.00571 -0.00002 0.00005 0.00007 130 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4YY 0.00004 0.00028 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00016 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00007 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.09195 0.10132 23 3PX 0.00000 0.00000 0.00014 24 3PY 0.00000 0.00000 0.00000 0.00023 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00001 27 2S -0.00527 -0.01262 0.00014 0.00006 -0.00003 28 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00010 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00018 0.00000 0.00000 0.00000 35 2PZ -0.00002 0.00003 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 37 3PX -0.00009 -0.00024 0.00000 0.00000 0.00000 38 3PY 0.00008 -0.00013 0.00000 0.00000 -0.00001 39 3PZ -0.00053 -0.00002 0.00000 0.00001 -0.00002 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 51 3S 0.00009 0.00113 0.00000 0.00000 0.00000 52 3PX 0.00001 0.00008 0.00000 0.00000 0.00000 53 3PY 0.00002 0.00006 0.00000 0.00000 0.00000 54 3PZ 0.00015 0.00183 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 67 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 72 2S 0.00031 0.00251 0.00000 0.00001 0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00016 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00012 0.00000 0.00000 0.00000 95 2PZ -0.00001 0.00010 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00125 -0.00001 0.00000 -0.00001 97 3PX -0.00038 -0.00067 0.00000 0.00000 -0.00001 98 3PY 0.00009 -0.00004 -0.00001 0.00000 0.00000 99 3PZ -0.00025 0.00030 0.00001 0.00001 -0.00001 100 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00250 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00002 -0.00024 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00028 -0.00455 0.00000 0.00000 0.00002 126 3S -0.00204 -0.00465 0.00000 0.00001 0.00000 127 3PX -0.00025 -0.00068 0.00000 0.00000 0.00001 128 3PY -0.00008 -0.00003 0.00000 -0.00003 0.00001 129 3PZ -0.00385 -0.01188 0.00002 0.00001 0.00016 130 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00019 0.00000 0.00000 0.00000 132 4ZZ 0.00014 0.00065 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21395 27 2S 0.09196 0.10133 28 3PX 0.00000 0.00000 0.00040 29 3PY 0.00000 0.00000 0.00000 0.00023 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00011 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 37 3PX -0.00001 0.00006 0.00000 0.00000 0.00000 38 3PY -0.00061 -0.00060 0.00000 -0.00001 0.00000 39 3PZ 0.00008 0.00014 0.00000 -0.00001 0.00000 40 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00004 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00009 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 50 2PZ -0.00001 -0.00032 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00001 52 3PX -0.00039 -0.00017 0.00000 0.00000 0.00001 53 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 54 3PZ -0.00017 -0.00039 -0.00001 0.00000 -0.00002 55 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 67 2S 0.00031 0.00251 0.00000 0.00001 0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 72 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 77 2S 0.00031 0.00252 0.00000 0.00000 0.00002 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00021 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00012 0.00106 0.00000 0.00000 0.00000 98 3PY 0.00006 0.00076 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00015 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00012 -0.00206 0.00000 0.00000 0.00000 124 2PY -0.00012 -0.00192 0.00000 0.00000 0.00000 125 2PZ -0.00006 -0.00079 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00467 -0.00003 0.00000 0.00004 127 3PX -0.00110 -0.00467 0.00000 0.00002 0.00002 128 3PY -0.00163 -0.00502 0.00000 0.00002 0.00006 129 3PZ -0.00145 -0.00292 -0.00001 0.00004 0.00002 130 4XX 0.00003 0.00036 0.00000 0.00000 0.00000 131 4YY 0.00002 0.00012 0.00000 0.00000 0.00000 132 4ZZ -0.00002 -0.00034 0.00000 0.00000 0.00000 133 4XY 0.00006 0.00020 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00005 0.00000 0.00000 0.00000 135 4YZ 0.00002 -0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05255 32 2S -0.01294 0.31571 33 2PX 0.00000 0.00000 0.36484 34 2PY 0.00000 0.00000 0.00000 0.38044 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.43277 36 3S -0.03273 0.23338 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07888 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08647 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11185 40 4XX -0.00111 -0.00576 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00570 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00550 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00004 -0.00013 -0.00005 48 2PX 0.00000 -0.00008 -0.00001 -0.00022 -0.00001 49 2PY 0.00000 -0.00013 -0.00026 -0.00022 -0.00009 50 2PZ 0.00000 -0.00001 -0.00004 -0.00013 0.00000 51 3S 0.00006 -0.00088 -0.00038 -0.00209 -0.00109 52 3PX 0.00008 -0.00096 0.00000 -0.00162 0.00022 53 3PY 0.00011 -0.00125 -0.00190 -0.00077 -0.00058 54 3PZ -0.00001 0.00018 0.00002 -0.00089 0.00005 55 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 56 4YY 0.00000 0.00001 0.00002 0.00003 0.00000 57 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 58 4XY 0.00000 0.00001 0.00002 0.00005 0.00001 59 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00191 0.03121 0.00719 0.02662 0.06665 62 2S -0.00100 0.01455 0.00386 0.01393 0.03513 63 3PX -0.00002 0.00022 0.00064 -0.00002 0.00015 64 3PY -0.00007 0.00081 0.00006 0.00002 0.00169 65 3PZ -0.00017 0.00204 0.00030 0.00148 0.00049 66 8 H 1S -0.00191 0.03121 0.07008 0.02775 0.00263 67 2S -0.00100 0.01456 0.03677 0.01477 0.00138 68 3PX -0.00018 0.00214 0.00121 0.00129 0.00019 69 3PY -0.00008 0.00086 0.00084 0.00006 0.00003 70 3PZ -0.00001 0.00008 0.00020 0.00005 0.00096 71 9 H 1S -0.00191 0.03121 0.00093 0.03630 0.06322 72 2S -0.00100 0.01455 0.00046 0.01902 0.03344 73 3PX 0.00000 0.00003 0.00082 0.00012 0.00009 74 3PY -0.00009 0.00111 0.00009 -0.00001 0.00190 75 3PZ -0.00017 0.00194 0.00003 0.00155 0.00023 76 10 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 77 2S 0.00000 -0.00014 -0.00006 -0.00013 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 82 2S 0.00000 -0.00014 -0.00010 -0.00021 0.00011 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00009 0.00013 0.00024 0.00003 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00021 0.00000 -0.00001 93 2PX 0.00000 -0.00020 -0.00079 -0.00002 -0.00007 94 2PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 95 2PZ 0.00000 -0.00001 -0.00007 0.00000 -0.00001 96 3S 0.00006 -0.00088 -0.00356 0.00017 -0.00017 97 3PX 0.00015 -0.00176 -0.00412 -0.00011 -0.00051 98 3PY 0.00001 -0.00015 0.00004 0.00021 0.00000 99 3PZ 0.00001 -0.00011 -0.00049 -0.00001 -0.00049 100 4XX 0.00000 0.00001 0.00011 0.00000 0.00001 101 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 107 2S 0.00000 -0.00014 -0.00026 0.00003 0.00004 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 112 2S 0.00000 -0.00014 -0.00031 0.00005 0.00007 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00009 0.00037 0.00001 0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00044 -0.00035 -0.00003 122 2S -0.00003 0.00136 0.00941 0.00741 0.00071 123 2PX -0.00022 0.00831 0.01607 0.01931 0.00186 124 2PY -0.00017 0.00655 0.01931 0.00857 0.00146 125 2PZ -0.00002 0.00063 0.00186 0.00146 -0.00041 126 3S 0.00019 -0.00333 0.02015 0.01587 0.00153 127 3PX -0.00124 0.01247 0.00696 0.02320 0.00223 128 3PY -0.00098 0.00982 0.02321 0.00111 0.00176 129 3PZ -0.00009 0.00094 0.00223 0.00176 0.00094 130 4XX -0.00003 0.00066 -0.00094 0.00174 0.00012 131 4YY -0.00001 0.00030 0.00109 -0.00067 0.00009 132 4ZZ 0.00000 -0.00029 -0.00022 -0.00033 0.00003 133 4XY -0.00009 0.00151 0.00101 0.00028 0.00028 134 4XZ -0.00001 0.00015 0.00006 0.00028 0.00050 135 4YZ -0.00001 0.00011 0.00028 0.00003 0.00054 36 37 38 39 40 36 3S 0.29848 37 3PX 0.00000 0.05760 38 3PY 0.00000 0.00000 0.06524 39 3PZ 0.00000 0.00000 0.00000 0.09079 40 4XX -0.00531 0.00000 0.00000 0.00000 0.00137 41 4YY -0.00472 0.00000 0.00000 0.00000 0.00008 42 4ZZ -0.00275 0.00000 0.00000 0.00000 -0.00017 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00006 0.00002 0.00010 0.00006 0.00000 47 2S -0.00088 -0.00015 -0.00118 -0.00069 0.00000 48 2PX -0.00157 0.00000 -0.00161 0.00021 0.00000 49 2PY -0.00219 -0.00188 -0.00077 -0.00059 -0.00001 50 2PZ 0.00020 0.00001 -0.00090 0.00005 0.00000 51 3S -0.00226 0.00016 -0.00366 -0.00285 -0.00010 52 3PX -0.00364 0.00000 -0.00279 0.00074 -0.00002 53 3PY -0.00398 -0.00317 -0.00027 -0.00101 -0.00013 54 3PZ 0.00127 0.00047 -0.00144 0.00043 -0.00003 55 4XX 0.00010 0.00004 0.00014 0.00004 0.00000 56 4YY 0.00003 0.00007 0.00013 0.00002 0.00000 57 4ZZ -0.00008 -0.00010 -0.00018 0.00000 0.00000 58 4XY 0.00009 0.00003 0.00010 0.00002 0.00000 59 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00005 -0.00002 -0.00003 0.00000 0.00000 61 7 H 1S 0.04380 0.00593 0.01464 0.04161 -0.00108 62 2S 0.02312 0.00482 0.01229 0.03456 -0.00178 63 3PX 0.00015 0.00036 -0.00002 0.00003 0.00000 64 3PY 0.00043 0.00001 0.00010 0.00038 0.00000 65 3PZ 0.00116 0.00009 0.00030 -0.00004 -0.00006 66 8 H 1S 0.04381 0.04054 0.02018 0.00145 0.00147 67 2S 0.02314 0.03387 0.01657 0.00122 0.00198 68 3PX 0.00117 -0.00006 0.00030 0.00004 0.00001 69 3PY 0.00053 0.00012 0.00011 0.00000 -0.00007 70 3PZ 0.00004 0.00005 0.00001 0.00064 0.00000 71 9 H 1S 0.04380 0.00000 0.02045 0.04173 -0.00119 72 2S 0.02313 0.00004 0.01713 0.03450 -0.00218 73 3PX 0.00001 0.00046 0.00003 0.00002 0.00000 74 3PY 0.00059 0.00002 0.00001 0.00043 -0.00001 75 3PZ 0.00114 -0.00001 0.00029 -0.00004 -0.00004 76 10 H 1S -0.00037 0.00003 -0.00063 0.00005 0.00000 77 2S -0.00125 -0.00008 -0.00059 0.00026 0.00002 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 81 11 H 1S -0.00038 -0.00036 0.00007 -0.00025 0.00000 82 2S -0.00126 -0.00056 -0.00015 0.00031 -0.00004 83 3PX -0.00001 0.00000 -0.00001 0.00001 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 85 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 86 12 H 1S 0.00009 0.00008 0.00010 0.00000 0.00000 87 2S 0.00113 0.00068 0.00118 0.00011 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00018 -0.00001 0.00001 0.00000 92 2S -0.00088 -0.00205 0.00012 -0.00009 0.00002 93 2PX -0.00313 -0.00413 -0.00011 -0.00051 0.00014 94 2PY -0.00023 0.00004 0.00021 0.00000 0.00000 95 2PZ -0.00020 -0.00049 -0.00001 -0.00049 0.00001 96 3S -0.00226 -0.00666 0.00058 -0.00028 0.00013 97 3PX -0.00529 -0.00463 -0.00011 -0.00085 0.00047 98 3PY -0.00069 0.00009 0.00126 -0.00001 0.00000 99 3PZ -0.00037 -0.00082 -0.00002 -0.00196 0.00003 100 4XX 0.00001 0.00026 0.00001 0.00001 0.00001 101 4YY 0.00004 -0.00006 -0.00001 0.00000 0.00000 102 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00003 0.00005 -0.00002 0.00000 0.00000 104 4XZ 0.00001 0.00002 0.00000 -0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00038 -0.00048 0.00001 -0.00007 0.00000 107 2S -0.00126 -0.00052 0.00013 -0.00001 -0.00005 108 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 -0.00017 0.00000 -0.00037 0.00000 112 2S -0.00125 -0.00034 0.00015 -0.00022 -0.00004 113 3PX -0.00001 -0.00002 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 116 16 H 1S 0.00009 0.00015 0.00003 0.00001 0.00000 117 2S 0.00113 0.00177 0.00009 0.00010 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00009 -0.00007 -0.00001 -0.00002 122 2S -0.01290 0.00109 0.00086 0.00008 0.00076 123 2PX 0.00512 0.00197 0.00636 0.00061 -0.00042 124 2PY 0.00403 0.00636 -0.00024 0.00048 0.00183 125 2PZ 0.00039 0.00061 0.00048 -0.00235 0.00013 126 3S -0.04565 0.00280 0.00222 0.00021 0.00223 127 3PX 0.00329 -0.00280 0.00921 0.00088 -0.00048 128 3PY 0.00259 0.00921 -0.00445 0.00070 0.00248 129 3PZ 0.00025 0.00088 0.00070 -0.00228 0.00020 130 4XX 0.00145 -0.00086 0.00160 0.00013 0.00004 131 4YY 0.00085 0.00129 -0.00081 0.00011 -0.00008 132 4ZZ -0.00080 -0.00015 -0.00032 -0.00012 -0.00003 133 4XY 0.00085 0.00005 0.00000 0.00006 -0.00006 134 4XZ 0.00008 0.00000 0.00006 0.00039 0.00001 135 4YZ 0.00006 0.00006 0.00000 0.00039 -0.00001 41 42 43 44 45 41 4YY 0.00066 42 4ZZ 0.00005 0.00119 43 4XY 0.00000 0.00000 0.00175 44 4XZ 0.00000 0.00000 0.00000 0.00048 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00001 48 2PX 0.00001 0.00000 0.00000 0.00000 0.00002 49 2PY 0.00003 0.00000 0.00002 0.00002 0.00003 50 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 51 3S 0.00000 0.00011 -0.00003 0.00001 0.00007 52 3PX 0.00004 0.00005 0.00000 0.00001 0.00005 53 3PY 0.00011 0.00008 -0.00001 0.00005 0.00008 54 3PZ 0.00003 0.00000 0.00000 -0.00001 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00101 0.00141 0.00027 0.00073 0.00247 62 2S -0.00080 0.00182 0.00005 0.00012 0.00047 63 3PX -0.00001 -0.00001 -0.00004 0.00000 -0.00001 64 3PY 0.00000 -0.00006 0.00000 0.00001 0.00001 65 3PZ -0.00006 0.00002 0.00000 0.00002 0.00003 66 8 H 1S -0.00062 -0.00121 0.00278 0.00026 0.00010 67 2S -0.00057 -0.00210 0.00050 0.00005 0.00002 68 3PX -0.00004 -0.00006 0.00006 0.00001 0.00000 69 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 70 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00004 71 9 H 1S -0.00069 0.00133 0.00004 0.00006 0.00322 72 2S -0.00022 0.00166 0.00001 0.00002 0.00060 73 3PX 0.00000 0.00001 -0.00005 -0.00001 0.00000 74 3PY 0.00000 -0.00006 0.00000 -0.00001 0.00004 75 3PZ -0.00007 0.00001 -0.00001 0.00001 0.00003 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00004 0.00000 -0.00001 0.00000 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00001 0.00005 -0.00001 0.00000 -0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00001 0.00000 -0.00001 0.00002 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 -0.00003 -0.00003 0.00001 0.00000 97 3PX -0.00018 -0.00001 -0.00004 0.00002 0.00000 98 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00001 0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00002 0.00000 0.00000 -0.00001 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00001 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S -0.00001 0.00000 -0.00007 -0.00001 -0.00001 122 2S 0.00038 -0.00018 0.00178 0.00017 0.00014 123 2PX 0.00102 -0.00033 0.00229 0.00017 0.00039 124 2PY -0.00041 -0.00037 0.00117 0.00039 0.00010 125 2PZ 0.00009 0.00005 0.00039 0.00030 0.00037 126 3S 0.00128 -0.00113 0.00179 0.00017 0.00014 127 3PX 0.00171 -0.00120 0.00048 0.00004 0.00018 128 3PY -0.00074 -0.00119 0.00012 0.00018 0.00001 129 3PZ 0.00014 -0.00014 0.00018 0.00045 0.00047 130 4XX -0.00006 -0.00004 -0.00007 0.00002 -0.00001 131 4YY -0.00001 0.00002 0.00000 -0.00002 0.00000 132 4ZZ 0.00001 0.00002 -0.00003 0.00001 0.00000 133 4XY 0.00000 -0.00003 0.00011 0.00000 0.00000 134 4XZ -0.00001 0.00001 0.00000 0.00000 -0.00002 135 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 46 47 48 49 50 46 6 C 1S 2.05256 47 2S -0.01294 0.31573 48 2PX 0.00000 0.00000 0.43630 49 2PY 0.00000 0.00000 0.00000 0.38628 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35547 51 3S -0.03273 0.23338 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11353 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.08929 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07434 55 4XX -0.00111 -0.00549 0.00000 0.00000 0.00000 56 4YY -0.00111 -0.00568 0.00000 0.00000 0.00000 57 4ZZ -0.00111 -0.00579 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 62 2S 0.00000 -0.00014 -0.00008 -0.00012 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 67 2S 0.00000 -0.00014 0.00008 -0.00021 -0.00006 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00009 0.00009 0.00024 0.00008 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00191 0.03122 0.07503 0.02346 0.00198 77 2S -0.00100 0.01456 0.03965 0.01227 0.00100 78 3PX -0.00020 0.00231 0.00071 0.00125 0.00010 79 3PY -0.00006 0.00071 0.00153 0.00006 0.00011 80 3PZ 0.00000 0.00006 0.00021 0.00013 0.00072 81 11 H 1S -0.00191 0.03122 0.00566 0.03137 0.06343 82 2S -0.00100 0.01456 0.00298 0.01668 0.03326 83 3PX -0.00001 0.00017 0.00081 0.00012 0.00032 84 3PY -0.00009 0.00097 0.00009 0.00000 0.00089 85 3PZ -0.00016 0.00193 0.00034 0.00135 0.00088 86 12 H 1S -0.00191 0.03122 0.05467 0.04052 0.00529 87 2S -0.00100 0.01455 0.02883 0.02125 0.00285 88 3PX -0.00014 0.00168 0.00008 0.00176 0.00018 89 3PY -0.00010 0.00124 0.00197 0.00002 0.00007 90 3PZ -0.00002 0.00017 0.00008 -0.00003 0.00069 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00007 -0.00010 -0.00005 93 2PX 0.00000 -0.00002 -0.00001 -0.00015 -0.00008 94 2PY 0.00000 -0.00011 -0.00011 -0.00009 -0.00025 95 2PZ 0.00000 -0.00009 -0.00004 -0.00022 -0.00003 96 3S 0.00006 -0.00088 -0.00152 -0.00151 -0.00053 97 3PX -0.00001 0.00015 -0.00004 -0.00097 -0.00020 98 3PY 0.00009 -0.00105 -0.00065 -0.00013 -0.00185 99 3PZ 0.00010 -0.00112 0.00012 -0.00165 -0.00010 100 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 102 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00001 103 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 105 4YZ 0.00000 0.00001 0.00001 0.00003 0.00003 106 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 107 2S 0.00000 -0.00014 -0.00001 -0.00009 -0.00009 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00009 0.00005 0.00019 0.00016 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 117 2S 0.00000 -0.00014 0.00008 -0.00015 -0.00012 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00001 -0.00031 -0.00050 122 2S -0.00003 0.00136 0.00026 0.00666 0.01061 123 2PX -0.00001 0.00023 -0.00012 0.00048 0.00077 124 2PY -0.00016 0.00588 0.00048 0.00633 0.01957 125 2PZ -0.00025 0.00937 0.00077 0.01957 0.02163 126 3S 0.00019 -0.00333 0.00056 0.01427 0.02272 127 3PX -0.00003 0.00035 0.00200 0.00058 0.00092 128 3PY -0.00088 0.00882 0.00058 -0.00039 0.02352 129 3PZ -0.00140 0.01405 0.00092 0.02353 0.01174 130 4XX 0.00000 -0.00029 0.00001 -0.00030 -0.00030 131 4YY -0.00001 0.00019 0.00001 -0.00058 0.00095 132 4ZZ -0.00004 0.00092 0.00005 0.00199 -0.00092 133 4XY 0.00000 0.00004 0.00062 0.00000 0.00012 134 4XZ 0.00000 0.00006 0.00077 0.00012 0.00003 135 4YZ -0.00010 0.00153 0.00012 0.00014 0.00136 51 52 53 54 55 51 3S 0.29847 52 3PX 0.00000 0.09246 53 3PY 0.00000 0.00000 0.06807 54 3PZ 0.00000 0.00000 0.00000 0.05303 55 4XX -0.00262 0.00000 0.00000 0.00000 0.00122 56 4YY -0.00450 0.00000 0.00000 0.00000 0.00004 57 4ZZ -0.00566 0.00000 0.00000 0.00000 -0.00018 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00038 0.00009 -0.00064 0.00000 0.00000 62 2S -0.00126 0.00014 -0.00055 0.00001 -0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00038 -0.00051 0.00007 -0.00010 0.00000 67 2S -0.00125 0.00000 -0.00012 -0.00028 0.00004 68 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 69 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 71 9 H 1S 0.00009 0.00002 0.00010 0.00007 0.00000 72 2S 0.00112 0.00040 0.00116 0.00042 -0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.04381 0.04891 0.01287 0.00038 0.00238 77 2S 0.02315 0.04047 0.01081 0.00038 0.00248 78 3PX 0.00134 -0.00003 0.00023 0.00000 0.00002 79 3PY 0.00038 0.00035 0.00015 0.00002 -0.00003 80 3PZ 0.00002 0.00004 0.00004 0.00041 0.00001 81 11 H 1S 0.04380 0.00343 0.02253 0.03621 -0.00121 82 2S 0.02313 0.00285 0.01851 0.03030 -0.00194 83 3PX 0.00010 0.00058 0.00003 0.00007 0.00000 84 3PY 0.00060 0.00002 0.00008 0.00013 0.00000 85 3PZ 0.00105 0.00008 0.00031 -0.00008 -0.00006 86 12 H 1S 0.04381 0.03444 0.02316 0.00457 0.00050 87 2S 0.02313 0.02858 0.01938 0.00371 0.00102 88 3PX 0.00096 -0.00002 0.00036 0.00006 0.00001 89 3PY 0.00067 0.00044 -0.00001 0.00002 -0.00008 90 3PZ 0.00011 0.00001 -0.00002 0.00036 0.00000 91 13 C 1S 0.00006 0.00008 0.00007 0.00002 0.00000 92 2S -0.00088 -0.00095 -0.00084 -0.00023 0.00000 93 2PX 0.00010 -0.00004 -0.00098 -0.00020 0.00000 94 2PY -0.00181 -0.00066 -0.00013 -0.00185 0.00001 95 2PZ -0.00185 0.00012 -0.00164 -0.00010 0.00001 96 3S -0.00226 -0.00385 -0.00248 -0.00003 0.00015 97 3PX 0.00132 0.00030 -0.00147 0.00028 0.00001 98 3PY -0.00345 -0.00103 0.00027 -0.00319 0.00010 99 3PZ -0.00424 0.00072 -0.00291 -0.00001 0.00009 100 4XX -0.00011 -0.00002 -0.00017 -0.00014 0.00000 101 4YY 0.00003 0.00003 0.00009 0.00007 0.00000 102 4ZZ 0.00012 0.00006 0.00013 0.00007 0.00000 103 4XY -0.00004 0.00000 -0.00001 -0.00002 0.00000 104 4XZ -0.00003 0.00000 0.00001 0.00001 0.00000 105 4YZ 0.00009 0.00003 0.00006 0.00004 0.00000 106 14 H 1S -0.00038 0.00002 -0.00060 0.00004 0.00000 107 2S -0.00125 0.00030 -0.00058 -0.00013 0.00001 108 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 109 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00009 0.00000 0.00009 0.00010 0.00000 112 2S 0.00113 0.00021 0.00094 0.00082 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00038 -0.00026 0.00008 -0.00037 0.00000 117 2S -0.00126 0.00030 -0.00010 -0.00061 0.00005 118 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 121 17 N 1S 0.00086 0.00000 -0.00007 -0.00010 0.00000 122 2S -0.01291 0.00003 0.00077 0.00123 -0.00018 123 2PX 0.00014 -0.00219 0.00016 0.00025 0.00002 124 2PY 0.00362 0.00016 -0.00088 0.00644 -0.00032 125 2PZ 0.00577 0.00025 0.00645 0.00365 -0.00038 126 3S -0.04567 0.00008 0.00199 0.00316 -0.00126 127 3PX 0.00009 -0.00171 0.00023 0.00037 -0.00005 128 3PY 0.00232 0.00023 -0.00479 0.00933 -0.00118 129 3PZ 0.00371 0.00037 0.00934 -0.00130 -0.00157 130 4XX -0.00089 -0.00004 -0.00035 -0.00030 0.00002 131 4YY 0.00064 0.00002 -0.00079 0.00124 0.00001 132 4ZZ 0.00183 0.00005 0.00169 -0.00075 -0.00004 133 4XY 0.00002 0.00040 0.00000 0.00003 0.00000 134 4XZ 0.00003 0.00053 0.00003 0.00000 0.00000 135 4YZ 0.00086 0.00003 0.00000 0.00011 -0.00002 56 57 58 59 60 56 4YY 0.00062 57 4ZZ 0.00009 0.00144 58 4XY 0.00000 0.00000 0.00121 59 4XZ 0.00000 0.00000 0.00000 0.00045 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00003 0.00003 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S -0.00001 -0.00001 -0.00002 -0.00001 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 0.00001 -0.00001 0.00000 0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00109 -0.00121 0.00245 0.00017 0.00006 77 2S -0.00098 -0.00213 0.00046 0.00004 0.00001 78 3PX -0.00007 -0.00005 0.00003 0.00001 -0.00001 79 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00004 81 11 H 1S -0.00049 0.00090 0.00026 0.00050 0.00282 82 2S -0.00035 0.00151 0.00005 0.00009 0.00051 83 3PX -0.00001 -0.00001 -0.00004 -0.00002 0.00000 84 3PY 0.00000 -0.00008 0.00000 -0.00001 0.00001 85 3PZ -0.00003 0.00001 0.00000 0.00002 0.00005 86 12 H 1S -0.00050 -0.00109 0.00310 0.00045 0.00031 87 2S 0.00004 -0.00188 0.00058 0.00007 0.00005 88 3PX -0.00006 -0.00005 0.00003 0.00001 0.00000 89 3PY 0.00000 -0.00001 0.00005 0.00000 0.00000 90 3PZ -0.00001 0.00000 -0.00001 0.00000 -0.00005 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00001 0.00000 93 2PX 0.00001 0.00000 0.00001 0.00001 0.00001 94 2PY 0.00001 -0.00001 0.00002 0.00002 0.00001 95 2PZ 0.00001 0.00000 0.00002 0.00001 0.00000 96 3S -0.00003 -0.00011 0.00007 0.00002 -0.00003 97 3PX 0.00002 -0.00005 0.00001 0.00001 0.00000 98 3PY 0.00004 -0.00011 0.00005 0.00005 -0.00001 99 3PZ 0.00002 -0.00003 0.00006 0.00002 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00002 0.00001 0.00000 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00004 -0.00002 -0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S -0.00001 -0.00003 0.00000 0.00000 -0.00007 122 2S 0.00026 0.00105 0.00004 0.00007 0.00181 123 2PX 0.00001 0.00006 0.00046 0.00053 0.00016 124 2PY -0.00038 0.00218 0.00001 0.00016 0.00091 125 2PZ 0.00082 -0.00017 0.00016 0.00008 0.00286 126 3S 0.00096 0.00285 0.00004 0.00007 0.00182 127 3PX 0.00003 0.00009 0.00051 0.00067 0.00007 128 3PY -0.00079 0.00278 0.00000 0.00007 0.00003 129 3PZ 0.00148 -0.00007 0.00007 0.00002 0.00072 130 4XX 0.00001 -0.00003 0.00000 0.00000 -0.00003 131 4YY -0.00001 -0.00008 0.00000 -0.00001 -0.00001 132 4ZZ -0.00006 0.00004 -0.00001 0.00001 -0.00007 133 4XY 0.00000 -0.00001 -0.00004 -0.00001 0.00000 134 4XZ 0.00000 0.00001 -0.00002 -0.00001 -0.00001 135 4YZ -0.00001 -0.00006 0.00000 -0.00001 0.00012 61 62 63 64 65 61 7 H 1S 0.21394 62 2S 0.09196 0.10133 63 3PX 0.00000 0.00000 0.00011 64 3PY 0.00000 0.00000 0.00000 0.00024 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 66 8 H 1S -0.00040 -0.00527 0.00006 0.00003 0.00000 67 2S -0.00527 -0.01262 0.00017 0.00006 -0.00007 68 3PX 0.00002 -0.00002 0.00000 0.00000 0.00000 69 3PY 0.00004 0.00007 0.00000 0.00000 0.00000 70 3PZ 0.00003 0.00012 0.00000 0.00000 0.00000 71 9 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00008 72 2S -0.00527 -0.01262 0.00000 0.00002 0.00015 73 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00008 0.00017 0.00000 0.00000 0.00001 76 10 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 82 2S 0.00031 0.00251 0.00001 0.00001 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00033 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 95 2PZ -0.00001 0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00125 -0.00001 0.00000 -0.00001 97 3PX -0.00016 -0.00046 -0.00002 0.00000 -0.00001 98 3PY 0.00000 0.00026 0.00001 0.00000 0.00000 99 3PZ -0.00038 -0.00020 0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00002 0.00000 0.00000 108 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00003 -0.00047 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00253 0.00000 0.00001 0.00000 125 2PZ -0.00010 -0.00177 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00003 0.00001 -0.00003 127 3PX -0.00102 -0.00190 -0.00001 0.00004 -0.00001 128 3PY -0.00225 -0.00672 0.00006 0.00005 0.00000 129 3PZ -0.00091 -0.00398 0.00001 0.00002 0.00000 130 4XX -0.00002 -0.00031 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00017 0.00000 0.00000 0.00000 132 4ZZ 0.00002 0.00029 0.00000 0.00000 0.00000 133 4XY 0.00001 -0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00002 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00023 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 H 1S 0.21393 67 2S 0.09195 0.10132 68 3PX 0.00000 0.00000 0.00041 69 3PY 0.00000 0.00000 0.00000 0.00018 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 71 9 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 72 2S -0.00527 -0.01263 -0.00007 0.00010 0.00014 73 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 74 3PY 0.00004 0.00006 0.00000 0.00000 0.00000 75 3PZ 0.00001 -0.00003 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 77 2S 0.00031 0.00250 0.00000 0.00001 0.00000 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00038 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 96 3S 0.00009 0.00112 0.00000 0.00000 0.00000 97 3PX 0.00017 0.00188 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00010 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00027 -0.00449 0.00001 0.00000 0.00000 124 2PY -0.00001 -0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00002 -0.00025 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 -0.00001 0.00002 0.00000 127 3PX -0.00356 -0.01146 0.00012 0.00005 0.00001 128 3PY -0.00041 -0.00049 0.00002 -0.00003 0.00000 129 3PZ -0.00022 -0.00065 0.00001 0.00000 0.00000 130 4XX 0.00014 0.00075 0.00001 0.00000 0.00000 131 4YY -0.00001 -0.00027 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00009 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00007 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 9 H 1S 0.21392 72 2S 0.09195 0.10133 73 3PX 0.00000 0.00000 0.00012 74 3PY 0.00000 0.00000 0.00000 0.00027 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 76 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00030 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 97 3PX -0.00046 -0.00067 -0.00002 -0.00001 0.00000 98 3PY -0.00002 0.00028 0.00001 0.00000 0.00000 99 3PZ -0.00006 -0.00002 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00009 -0.00136 0.00000 0.00001 0.00000 124 2PY -0.00018 -0.00289 0.00001 0.00001 0.00000 125 2PZ -0.00003 -0.00051 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00003 0.00000 -0.00002 127 3PX -0.00172 -0.00418 0.00003 0.00006 -0.00002 128 3PY -0.00245 -0.00756 0.00008 0.00006 -0.00002 129 3PZ -0.00001 -0.00086 -0.00001 -0.00001 -0.00001 130 4XX -0.00001 -0.00019 0.00000 0.00000 0.00000 131 4YY 0.00005 0.00028 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 133 4XY 0.00005 0.00007 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 135 4YZ 0.00003 0.00011 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 H 1S 0.21394 77 2S 0.09196 0.10133 78 3PX 0.00000 0.00000 0.00038 79 3PY 0.00000 0.00000 0.00000 0.00022 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 81 11 H 1S -0.00040 -0.00527 0.00002 0.00004 0.00003 82 2S -0.00527 -0.01262 -0.00002 0.00007 0.00012 83 3PX 0.00006 0.00018 0.00000 0.00000 0.00000 84 3PY 0.00003 0.00006 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 86 12 H 1S -0.00040 -0.00527 0.00008 0.00001 0.00000 87 2S -0.00527 -0.01262 0.00013 0.00003 0.00001 88 3PX 0.00009 0.00019 0.00001 0.00000 0.00000 89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00018 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00009 0.00060 0.00000 0.00000 0.00000 98 3PY 0.00007 0.00087 0.00000 0.00000 0.00000 99 3PZ 0.00002 0.00050 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00005 -0.00085 0.00000 0.00000 0.00000 124 2PY -0.00014 -0.00225 0.00000 0.00001 0.00001 125 2PZ -0.00011 -0.00166 0.00000 0.00001 0.00001 126 3S -0.00204 -0.00466 -0.00003 0.00001 0.00003 127 3PX -0.00014 -0.00159 0.00000 0.00000 -0.00001 128 3PY -0.00201 -0.00600 -0.00002 0.00004 0.00008 129 3PZ -0.00202 -0.00501 -0.00003 0.00006 0.00005 130 4XX 0.00000 0.00013 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00013 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00018 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00013 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00010 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00006 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21394 82 2S 0.09195 0.10133 83 3PX 0.00000 0.00000 0.00015 84 3PY 0.00000 0.00000 0.00000 0.00019 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 86 12 H 1S -0.00040 -0.00527 0.00002 0.00005 0.00002 87 2S -0.00527 -0.01263 0.00009 0.00011 -0.00003 88 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00007 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00016 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00009 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00015 0.00000 0.00000 0.00000 95 2PZ -0.00002 0.00005 0.00000 0.00000 0.00000 96 3S -0.00037 -0.00125 0.00000 0.00000 -0.00002 97 3PX -0.00011 -0.00035 0.00000 0.00000 -0.00001 98 3PY 0.00009 -0.00004 0.00000 0.00000 -0.00001 99 3PZ -0.00053 -0.00002 0.00001 0.00001 -0.00002 100 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00250 0.00000 0.00001 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00001 -0.00023 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ -0.00027 -0.00454 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00465 0.00000 0.00001 0.00000 127 3PX -0.00015 -0.00055 0.00000 0.00000 0.00001 128 3PY -0.00030 -0.00031 0.00000 -0.00003 0.00002 129 3PZ -0.00373 -0.01175 0.00000 0.00004 0.00014 130 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00025 0.00000 0.00000 0.00000 132 4ZZ 0.00014 0.00070 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 135 4YZ -0.00001 -0.00006 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21394 87 2S 0.09196 0.10135 88 3PX 0.00000 0.00000 0.00033 89 3PY 0.00000 0.00000 0.00000 0.00029 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00005 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 98 3PY -0.00064 -0.00044 0.00000 -0.00001 0.00000 99 3PZ 0.00009 0.00014 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00252 0.00000 0.00001 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00007 -0.00125 0.00000 0.00000 0.00000 124 2PY -0.00017 -0.00288 0.00000 0.00001 0.00000 125 2PZ -0.00005 -0.00064 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00002 0.00000 0.00003 127 3PX -0.00057 -0.00273 0.00000 0.00001 0.00001 128 3PY -0.00236 -0.00743 -0.00001 0.00005 0.00007 129 3PZ -0.00125 -0.00245 -0.00001 0.00004 0.00001 130 4XX 0.00001 0.00018 0.00000 0.00000 0.00000 131 4YY 0.00005 0.00032 0.00000 0.00000 0.00000 132 4ZZ -0.00002 -0.00033 0.00000 0.00000 0.00000 133 4XY 0.00006 0.00020 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00002 -0.00002 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05255 92 2S -0.01294 0.31570 93 2PX 0.00000 0.00000 0.33918 94 2PY 0.00000 0.00000 0.00000 0.40443 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.43448 96 3S -0.03272 0.23335 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.06642 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09809 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.11269 100 4XX -0.00111 -0.00585 0.00000 0.00000 0.00000 101 4YY -0.00111 -0.00561 0.00000 0.00000 0.00000 102 4ZZ -0.00111 -0.00549 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00191 0.03121 0.00456 0.02725 0.06865 107 2S -0.00100 0.01455 0.00233 0.01429 0.03630 108 3PX -0.00001 0.00014 0.00054 0.00024 0.00036 109 3PY -0.00007 0.00083 0.00020 0.00002 0.00154 110 3PZ -0.00018 0.00211 0.00020 0.00130 0.00043 111 15 H 1S -0.00191 0.03122 0.00229 0.03686 0.06131 112 2S -0.00100 0.01456 0.00125 0.01935 0.03232 113 3PX -0.00001 0.00007 0.00076 -0.00004 -0.00001 114 3PY -0.00009 0.00113 0.00001 -0.00003 0.00197 115 3PZ -0.00016 0.00188 0.00007 0.00182 0.00028 116 16 H 1S -0.00191 0.03121 0.05081 0.04573 0.00392 117 2S -0.00100 0.01455 0.02660 0.02427 0.00206 118 3PX -0.00013 0.00155 0.00040 0.00172 0.00021 119 3PY -0.00012 0.00141 0.00122 -0.00006 0.00010 120 3PZ -0.00001 0.00012 0.00020 0.00013 0.00090 121 17 N 1S 0.00000 -0.00007 -0.00060 -0.00020 -0.00002 122 2S -0.00003 0.00136 0.01271 0.00435 0.00049 123 2PX -0.00030 0.01122 0.03320 0.01528 0.00173 124 2PY -0.00010 0.00384 0.01528 0.00138 0.00059 125 2PZ -0.00001 0.00044 0.00173 0.00059 -0.00028 126 3S 0.00019 -0.00332 0.02719 0.00930 0.00106 127 3PX -0.00168 0.01682 0.02232 0.01836 0.00208 128 3PY -0.00057 0.00576 0.01836 -0.00268 0.00071 129 3PZ -0.00007 0.00065 0.00208 0.00071 0.00143 130 4XX -0.00007 0.00145 -0.00061 0.00187 0.00018 131 4YY 0.00000 -0.00009 0.00024 -0.00024 0.00000 132 4ZZ 0.00000 -0.00029 -0.00036 -0.00022 0.00002 133 4XY -0.00007 0.00120 0.00157 -0.00013 0.00017 134 4XZ -0.00001 0.00014 0.00014 0.00017 0.00082 135 4YZ 0.00000 0.00005 0.00017 -0.00001 0.00038 96 97 98 99 100 96 3S 0.29844 97 3PX 0.00000 0.04506 98 3PY 0.00000 0.00000 0.07693 99 3PZ 0.00000 0.00000 0.00000 0.09163 100 4XX -0.00627 0.00000 0.00000 0.00000 0.00165 101 4YY -0.00382 0.00000 0.00000 0.00000 0.00005 102 4ZZ -0.00269 0.00000 0.00000 0.00000 -0.00020 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04380 0.00151 0.01560 0.04506 -0.00124 107 2S 0.02314 0.00134 0.01305 0.03727 -0.00201 108 3PX 0.00006 0.00031 0.00006 0.00008 0.00000 109 3PY 0.00045 0.00004 0.00015 0.00035 -0.00001 110 3PZ 0.00123 0.00001 0.00025 -0.00004 -0.00006 111 15 H 1S 0.04380 0.00228 0.02148 0.03842 -0.00110 112 2S 0.02314 0.00183 0.01794 0.03190 -0.00205 113 3PX 0.00005 0.00037 -0.00002 0.00000 0.00000 114 3PY 0.00062 0.00000 0.00005 0.00044 -0.00001 115 3PZ 0.00107 0.00003 0.00038 -0.00004 -0.00004 116 16 H 1S 0.04380 0.02819 0.03171 0.00228 0.00000 117 2S 0.02313 0.02364 0.02612 0.00191 0.00066 118 3PX 0.00082 -0.00011 0.00039 0.00005 0.00000 119 3PY 0.00085 0.00019 -0.00001 0.00002 -0.00011 120 3PZ 0.00007 0.00005 0.00003 0.00061 0.00000 121 17 N 1S 0.00086 -0.00013 -0.00004 0.00000 -0.00005 122 2S -0.01291 0.00148 0.00050 0.00006 0.00163 123 2PX 0.00691 0.00719 0.00503 0.00057 0.00074 124 2PY 0.00237 0.00503 -0.00222 0.00020 0.00214 125 2PZ 0.00027 0.00057 0.00019 -0.00228 0.00021 126 3S -0.04567 0.00378 0.00129 0.00015 0.00401 127 3PX 0.00444 0.00220 0.00728 0.00083 0.00105 128 3PY 0.00153 0.00728 -0.00493 0.00028 0.00250 129 3PZ 0.00017 0.00082 0.00028 -0.00201 0.00026 130 4XX 0.00254 -0.00040 0.00142 0.00014 0.00004 131 4YY 0.00003 0.00068 -0.00060 0.00002 -0.00006 132 4ZZ -0.00084 -0.00032 -0.00024 -0.00008 -0.00005 133 4XY 0.00067 0.00018 0.00011 0.00004 -0.00005 134 4XZ 0.00008 0.00002 0.00004 0.00059 0.00002 135 4YZ 0.00003 0.00004 0.00001 0.00025 -0.00001 101 102 103 104 105 101 4YY 0.00057 102 4ZZ 0.00007 0.00119 103 4XY 0.00000 0.00000 0.00165 104 4XZ 0.00000 0.00000 0.00000 0.00049 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 106 14 H 1S -0.00097 0.00179 0.00017 0.00039 0.00263 107 2S -0.00075 0.00204 0.00003 0.00008 0.00049 108 3PX -0.00001 0.00001 -0.00004 -0.00001 0.00000 109 3PY 0.00000 -0.00005 0.00000 -0.00001 0.00001 110 3PZ -0.00006 0.00001 -0.00001 0.00001 0.00003 111 15 H 1S -0.00063 0.00098 0.00013 0.00023 0.00318 112 2S -0.00018 0.00146 0.00002 0.00004 0.00059 113 3PX 0.00000 0.00000 -0.00005 0.00000 -0.00001 114 3PY 0.00000 -0.00007 0.00000 0.00000 0.00004 115 3PZ -0.00007 0.00001 0.00000 0.00001 0.00004 116 16 H 1S 0.00021 -0.00121 0.00326 0.00028 0.00026 117 2S 0.00054 -0.00203 0.00060 0.00005 0.00005 118 3PX -0.00002 -0.00005 0.00004 0.00001 0.00000 119 3PY -0.00001 -0.00001 0.00004 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 121 17 N 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 122 2S -0.00002 -0.00018 0.00141 0.00016 0.00005 123 2PX 0.00000 -0.00048 0.00301 0.00030 0.00023 124 2PY -0.00016 -0.00023 0.00009 0.00023 0.00000 125 2PZ -0.00001 0.00003 0.00023 0.00054 0.00028 126 3S 0.00003 -0.00119 0.00142 0.00016 0.00005 127 3PX 0.00016 -0.00180 0.00090 0.00009 0.00010 128 3PY -0.00070 -0.00077 -0.00007 0.00010 0.00000 129 3PZ 0.00000 -0.00009 0.00010 0.00072 0.00032 130 4XX -0.00004 -0.00005 -0.00006 0.00002 -0.00002 131 4YY 0.00000 0.00001 -0.00001 -0.00001 0.00000 132 4ZZ 0.00001 0.00002 -0.00002 0.00001 0.00000 133 4XY -0.00001 -0.00001 0.00007 -0.00001 0.00000 134 4XZ 0.00000 0.00001 -0.00001 -0.00001 -0.00003 135 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 106 107 108 109 110 106 14 H 1S 0.21392 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00024 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 111 15 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00008 112 2S -0.00527 -0.01262 0.00000 0.00001 0.00015 113 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00008 0.00017 0.00000 0.00000 0.00001 116 16 H 1S -0.00040 -0.00527 0.00002 0.00005 0.00002 117 2S -0.00527 -0.01263 0.00009 0.00011 -0.00003 118 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00007 0.00000 0.00000 0.00000 120 3PZ 0.00005 0.00016 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00014 -0.00221 0.00001 0.00001 0.00000 124 2PY -0.00011 -0.00190 0.00001 0.00000 0.00000 125 2PZ -0.00003 -0.00065 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00003 0.00000 -0.00002 127 3PX -0.00257 -0.00653 0.00010 0.00005 -0.00003 128 3PY -0.00155 -0.00491 0.00007 0.00002 -0.00001 129 3PZ -0.00006 -0.00116 -0.00001 0.00000 0.00000 130 4XX 0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY 0.00002 0.00014 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 133 4XY 0.00006 0.00010 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00011 0.00000 0.00000 0.00000 135 4YZ 0.00002 0.00009 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00010 114 3PY 0.00000 0.00000 0.00000 0.00028 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 116 16 H 1S -0.00040 -0.00527 0.00004 0.00005 0.00000 117 2S -0.00527 -0.01262 0.00012 0.00011 -0.00006 118 3PX 0.00001 -0.00003 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00003 0.00011 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00007 -0.00101 0.00001 0.00000 0.00000 124 2PY -0.00013 -0.00222 0.00000 0.00000 0.00000 125 2PZ -0.00009 -0.00153 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00004 -0.00001 -0.00002 127 3PX -0.00171 -0.00357 0.00004 0.00004 -0.00001 128 3PY -0.00172 -0.00562 0.00006 0.00002 0.00000 129 3PZ -0.00076 -0.00342 0.00002 0.00001 0.00000 130 4XX -0.00002 -0.00036 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00023 0.00000 0.00000 0.00000 132 4ZZ 0.00001 0.00024 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00006 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00018 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09196 0.10134 118 3PX 0.00000 0.00000 0.00033 119 3PY 0.00000 0.00000 0.00000 0.00025 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00028 -0.00453 0.00002 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ -0.00001 -0.00024 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00397 -0.01198 0.00018 0.00000 0.00001 128 3PY -0.00002 0.00000 0.00000 -0.00003 0.00000 129 3PZ -0.00019 -0.00062 0.00001 0.00000 0.00000 130 4XX 0.00013 0.00058 0.00001 0.00000 0.00000 131 4YY -0.00001 -0.00016 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00008 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53113 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53114 126 3S -0.03896 0.38781 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15963 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64205 127 3PX 0.00000 0.18055 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18061 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00146 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00007 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00015 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00119 132 4ZZ -0.00007 0.00145 133 4XY 0.00000 0.00000 0.00135 134 4XZ 0.00000 0.00000 0.00000 0.00100 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.75404 4 2PY 0.70737 5 2PZ 0.62944 6 3S 0.60782 7 3PX 0.33675 8 3PY 0.28233 9 3PZ 0.19133 10 4XX -0.00913 11 4YY -0.01203 12 4ZZ -0.00643 13 4XY 0.00992 14 4XZ 0.00413 15 4YZ 0.01315 16 2 H 1S 0.52577 17 2S 0.28075 18 3PX 0.00503 19 3PY 0.00476 20 3PZ 0.00208 21 3 H 1S 0.52577 22 2S 0.28074 23 3PX 0.00235 24 3PY 0.00376 25 3PZ 0.00574 26 4 H 1S 0.52579 27 2S 0.28075 28 3PX 0.00649 29 3PY 0.00371 30 3PZ 0.00167 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.65481 34 2PY 0.67840 35 2PZ 0.75761 36 3S 0.60783 37 3PX 0.22096 38 3PY 0.24858 39 3PZ 0.34102 40 4XX -0.00717 41 4YY -0.01138 42 4ZZ -0.00928 43 4XY 0.01335 44 4XZ 0.00366 45 4YZ 0.01043 46 6 C 1S 1.99207 47 2S 0.69484 48 2PX 0.76297 49 2PY 0.68725 50 2PZ 0.64061 51 3S 0.60779 52 3PX 0.34715 53 3PY 0.25886 54 3PZ 0.20439 55 4XX -0.00919 56 4YY -0.01161 57 4ZZ -0.00683 58 4XY 0.00993 59 4XZ 0.00361 60 4YZ 0.01368 61 7 H 1S 0.52577 62 2S 0.28075 63 3PX 0.00190 64 3PY 0.00385 65 3PZ 0.00611 66 8 H 1S 0.52575 67 2S 0.28074 68 3PX 0.00652 69 3PY 0.00290 70 3PZ 0.00244 71 9 H 1S 0.52575 72 2S 0.28074 73 3PX 0.00196 74 3PY 0.00446 75 3PZ 0.00544 76 10 H 1S 0.52579 77 2S 0.28075 78 3PX 0.00618 79 3PY 0.00366 80 3PZ 0.00202 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00263 84 3PY 0.00313 85 3PZ 0.00610 86 12 H 1S 0.52579 87 2S 0.28075 88 3PX 0.00537 89 3PY 0.00473 90 3PZ 0.00176 91 13 C 1S 1.99207 92 2S 0.69480 93 2PX 0.61596 94 2PY 0.71473 95 2PZ 0.76021 96 3S 0.60777 97 3PX 0.17559 98 3PY 0.29086 99 3PZ 0.34407 100 4XX -0.00578 101 4YY -0.01216 102 4ZZ -0.00930 103 4XY 0.01290 104 4XZ 0.00401 105 4YZ 0.00993 106 14 H 1S 0.52574 107 2S 0.28074 108 3PX 0.00216 109 3PY 0.00393 110 3PZ 0.00578 111 15 H 1S 0.52576 112 2S 0.28074 113 3PX 0.00157 114 3PY 0.00451 115 3PZ 0.00578 116 16 H 1S 0.52578 117 2S 0.28075 118 3PX 0.00529 119 3PY 0.00404 120 3PZ 0.00253 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82468 124 2PY 0.82470 125 2PZ 0.82471 126 3S 0.88671 127 3PX 0.41425 128 3PY 0.41426 129 3PZ 0.41431 130 4XX -0.00320 131 4YY -0.00498 132 4ZZ -0.00328 133 4XY 0.01227 134 4XZ 0.00885 135 4YZ 0.01239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928727 0.390121 0.390120 0.390135 -0.045954 -0.045928 2 H 0.390121 0.499900 -0.023036 -0.023026 0.003863 -0.002982 3 H 0.390120 -0.023036 0.499872 -0.023031 -0.002988 0.003862 4 H 0.390135 -0.023026 -0.023031 0.499920 -0.002991 -0.003005 5 C -0.045954 0.003863 -0.002988 -0.002991 4.928745 -0.045893 6 C -0.045928 -0.002982 0.003862 -0.003005 -0.045893 4.928603 7 H 0.003864 -0.000192 0.000011 0.000010 0.390107 -0.002999 8 H -0.002986 0.000011 -0.000391 0.003156 0.390117 -0.002983 9 H -0.002993 0.000010 0.003158 -0.000387 0.390114 0.003861 10 H -0.003003 -0.000390 0.000011 0.003170 -0.002981 0.390132 11 H 0.003863 0.000010 -0.000192 0.000011 -0.002998 0.390117 12 H -0.002983 0.003148 0.000010 -0.000389 0.003863 0.390124 13 C -0.045915 -0.002989 -0.002983 0.003864 -0.045906 -0.045912 14 H 0.003861 0.000011 0.000010 -0.000192 -0.002987 -0.002982 15 H -0.002983 -0.000391 0.003150 0.000011 -0.002987 0.003862 16 H -0.003000 0.003161 -0.000387 0.000010 0.003862 -0.003001 17 N 0.240637 -0.028852 -0.028829 -0.028861 0.240695 0.240647 7 8 9 10 11 12 1 C 0.003864 -0.002986 -0.002993 -0.003003 0.003863 -0.002983 2 H -0.000192 0.000011 0.000010 -0.000390 0.000010 0.003148 3 H 0.000011 -0.000391 0.003158 0.000011 -0.000192 0.000010 4 H 0.000010 0.003156 -0.000387 0.003170 0.000011 -0.000389 5 C 0.390107 0.390117 0.390114 -0.002981 -0.002998 0.003863 6 C -0.002999 -0.002983 0.003861 0.390132 0.390117 0.390124 7 H 0.499907 -0.023026 -0.023035 -0.000388 0.003163 0.000011 8 H -0.023026 0.499877 -0.023045 0.003145 -0.000389 0.000010 9 H -0.023035 -0.023045 0.499874 0.000010 0.000011 -0.000192 10 H -0.000388 0.003145 0.000010 0.499907 -0.023026 -0.023038 11 H 0.003163 -0.000389 0.000011 -0.023026 0.499894 -0.023038 12 H 0.000011 0.000010 -0.000192 -0.023038 -0.023038 0.499943 13 C -0.002986 0.003860 -0.002988 0.003862 -0.002979 -0.002997 14 H 0.003153 0.000011 -0.000389 0.000010 0.003147 -0.000390 15 H -0.000388 0.000010 0.003155 -0.000192 0.000009 0.000011 16 H 0.000010 -0.000192 0.000011 0.000011 -0.000388 0.003167 17 N -0.028846 -0.028830 -0.028824 -0.028848 -0.028837 -0.028855 13 14 15 16 17 1 C -0.045915 0.003861 -0.002983 -0.003000 0.240637 2 H -0.002989 0.000011 -0.000391 0.003161 -0.028852 3 H -0.002983 0.000010 0.003150 -0.000387 -0.028829 4 H 0.003864 -0.000192 0.000011 0.000010 -0.028861 5 C -0.045906 -0.002987 -0.002987 0.003862 0.240695 6 C -0.045912 -0.002982 0.003862 -0.003001 0.240647 7 H -0.002986 0.003153 -0.000388 0.000010 -0.028846 8 H 0.003860 0.000011 0.000010 -0.000192 -0.028830 9 H -0.002988 -0.000389 0.003155 0.000011 -0.028824 10 H 0.003862 0.000010 -0.000192 0.000011 -0.028848 11 H -0.002979 0.003147 0.000009 -0.000388 -0.028837 12 H -0.002997 -0.000390 0.000011 0.003167 -0.028855 13 C 4.928682 0.390107 0.390123 0.390121 0.240703 14 H 0.390107 0.499884 -0.023035 -0.023053 -0.028822 15 H 0.390123 -0.023035 0.499873 -0.023028 -0.028839 16 H 0.390121 -0.023053 -0.023028 0.499930 -0.028845 17 N 0.240703 -0.028822 -0.028839 -0.028845 6.780460 Mulliken atomic charges: 1 1 C -0.195582 2 H 0.181623 3 H 0.181632 4 H 0.181596 5 C -0.195680 6 C -0.195522 7 H 0.181623 8 H 0.181646 9 H 0.181650 10 H 0.181607 11 H 0.181623 12 H 0.181597 13 C -0.195666 14 H 0.181657 15 H 0.181638 16 H 0.181612 17 N -0.397054 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349269 5 C 0.349239 6 C 0.349305 13 C 0.349241 17 N -0.397054 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1271 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8356 YY= -25.8385 ZZ= -25.8398 XY= 0.0001 XZ= -0.0006 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0024 YY= -0.0005 ZZ= -0.0019 XY= 0.0001 XZ= -0.0006 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2752 YYY= 0.0226 ZZZ= 0.0777 XYY= -0.1581 XXY= 0.8578 XXZ= 0.0639 XZZ= -0.1162 YZZ= -0.8714 YYZ= -0.1411 XYZ= 0.4205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.1172 YYYY= -180.6769 ZZZZ= -173.3306 XXXY= 1.2296 XXXZ= 3.6498 YYYX= -1.8950 YYYZ= 0.5513 ZZZX= -3.7944 ZZZY= 0.0478 XXYY= -54.3269 XXZZ= -61.6401 YYZZ= -54.0703 XXYZ= -0.5952 YYXZ= 0.1409 ZZXY= 0.6667 N-N= 2.130877425554D+02 E-N=-9.116360457886D+02 KE= 2.120117820344D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648789 21.960533 2 O -10.414353 15.884843 3 O -10.414349 15.884774 4 O -10.414343 15.884717 5 O -10.414328 15.881254 6 O -1.196432 1.779421 7 O -0.925568 1.425102 8 O -0.925546 1.425049 9 O -0.925533 1.425108 10 O -0.807450 1.477516 11 O -0.698974 1.209734 12 O -0.698949 1.209772 13 O -0.698922 1.209822 14 O -0.622484 1.005186 15 O -0.622456 1.005204 16 O -0.580360 1.123506 17 O -0.580350 1.123518 18 O -0.580337 1.123568 19 O -0.579385 1.322390 20 O -0.579321 1.322472 21 O -0.579304 1.322404 22 V -0.133032 1.097757 23 V -0.068631 1.894025 24 V -0.066649 1.237302 25 V -0.066628 1.236908 26 V -0.066617 1.237266 27 V -0.026327 1.422799 28 V -0.026307 1.422741 29 V -0.026302 1.422882 30 V -0.011628 0.925636 31 V -0.011602 0.925632 32 V -0.004287 1.250440 33 V -0.004275 1.250467 34 V -0.004239 1.251284 35 V 0.038858 1.082403 36 V 0.038871 1.082452 37 V 0.038875 1.082417 38 V 0.291625 1.860513 39 V 0.291646 1.860635 40 V 0.291674 1.860855 41 V 0.296781 1.612288 42 V 0.296808 1.612217 43 V 0.371297 2.561922 44 V 0.448388 1.799377 45 V 0.448415 1.799439 46 V 0.448446 1.799480 47 V 0.548209 2.690187 48 V 0.548252 2.690255 49 V 0.548280 2.690247 50 V 0.624752 2.184141 51 V 0.624778 2.184284 52 V 0.624827 2.184977 53 V 0.678471 2.042650 54 V 0.678511 2.039630 55 V 0.678560 2.039298 56 V 0.679661 2.461012 57 V 0.730009 2.009187 58 V 0.731143 2.542492 59 V 0.731177 2.542420 60 V 0.731199 2.542280 61 V 0.738254 2.409645 62 V 0.738265 2.409705 63 V 0.779125 2.515061 64 V 0.779152 2.515008 65 V 0.779190 2.514885 66 V 1.035879 2.366791 67 V 1.035907 2.366835 68 V 1.274839 2.475772 69 V 1.274921 2.475849 70 V 1.275096 2.476031 71 V 1.302836 2.559923 72 V 1.302857 2.559943 73 V 1.302875 2.559949 74 V 1.588188 3.270604 75 V 1.618746 3.118843 76 V 1.618765 3.118344 77 V 1.618844 3.118343 78 V 1.639031 2.948514 79 V 1.639079 2.948546 80 V 1.692663 3.372382 81 V 1.692780 3.372362 82 V 1.692867 3.372408 83 V 1.822170 2.892534 84 V 1.822244 2.892469 85 V 1.822299 2.892488 86 V 1.836580 2.834244 87 V 1.868459 3.234581 88 V 1.868546 3.234777 89 V 1.868586 3.234842 90 V 1.905986 3.698672 91 V 1.913082 3.202394 92 V 1.913151 3.202434 93 V 1.913245 3.202479 94 V 1.923572 3.138750 95 V 1.923604 3.138771 96 V 2.104949 3.465536 97 V 2.104987 3.465541 98 V 2.105006 3.465485 99 V 2.218173 3.347283 100 V 2.218231 3.347374 101 V 2.218275 3.347451 102 V 2.407195 3.679624 103 V 2.407264 3.679689 104 V 2.441360 3.627613 105 V 2.441394 3.627473 106 V 2.441426 3.627727 107 V 2.472293 3.568639 108 V 2.478223 3.769765 109 V 2.478360 3.769316 110 V 2.478478 3.769039 111 V 2.663997 3.788353 112 V 2.664064 3.788427 113 V 2.664100 3.788470 114 V 2.712595 4.020504 115 V 2.712674 4.020620 116 V 2.752652 4.201602 117 V 2.752675 4.201616 118 V 2.752804 4.201878 119 V 2.959820 4.909463 120 V 3.037520 4.951219 121 V 3.037602 4.951360 122 V 3.037685 4.951461 123 V 3.205189 5.056599 124 V 3.205207 5.056578 125 V 3.205239 5.056581 126 V 3.233203 5.098931 127 V 3.233254 5.099032 128 V 3.233301 5.099074 129 V 3.324440 5.147072 130 V 3.324474 5.147086 131 V 3.963186 10.541018 132 V 4.311283 10.095475 133 V 4.331694 10.115389 134 V 4.331748 10.115389 135 V 4.331763 10.115379 Total kinetic energy from orbitals= 2.120117820344D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: (NMe4)+ MO ecm10 Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11521 -0.47640 3 C 1 S Ryd( 3S) 0.00132 1.10856 4 C 1 S Ryd( 4S) 0.00001 4.13154 5 C 1 px Val( 2p) 1.25824 -0.29923 6 C 1 px Ryd( 3p) 0.00308 0.51738 7 C 1 py Val( 2p) 1.14366 -0.29035 8 C 1 py Ryd( 3p) 0.00312 0.48883 9 C 1 pz Val( 2p) 0.95228 -0.27549 10 C 1 pz Ryd( 3p) 0.00319 0.44107 11 C 1 dxy Ryd( 3d) 0.00095 2.30767 12 C 1 dxz Ryd( 3d) 0.00039 1.92770 13 C 1 dyz Ryd( 3d) 0.00127 2.21328 14 C 1 dx2y2 Ryd( 3d) 0.00038 1.96869 15 C 1 dz2 Ryd( 3d) 0.00077 2.08635 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00020 2.51504 19 H 2 py Ryd( 2p) 0.00022 2.43713 20 H 2 pz Ryd( 2p) 0.00008 2.15026 21 H 3 S Val( 1S) 0.72993 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47452 23 H 3 px Ryd( 2p) 0.00006 2.17677 24 H 3 py Ryd( 2p) 0.00014 2.38823 25 H 3 pz Ryd( 2p) 0.00030 2.53751 26 H 4 S Val( 1S) 0.72998 -0.09196 27 H 4 S Ryd( 2S) 0.00050 0.47467 28 H 4 px Ryd( 2p) 0.00030 2.64961 29 H 4 py Ryd( 2p) 0.00016 2.32059 30 H 4 pz Ryd( 2p) 0.00005 2.13230 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11521 -0.47641 33 C 5 S Ryd( 3S) 0.00132 1.10839 34 C 5 S Ryd( 4S) 0.00001 4.13157 35 C 5 px Val( 2p) 1.01463 -0.28033 36 C 5 px Ryd( 3p) 0.00317 0.45657 37 C 5 py Val( 2p) 1.07260 -0.28484 38 C 5 py Ryd( 3p) 0.00315 0.47107 39 C 5 pz Val( 2p) 1.26706 -0.29993 40 C 5 pz Ryd( 3p) 0.00308 0.51958 41 C 5 dxy Ryd( 3d) 0.00133 2.17874 42 C 5 dxz Ryd( 3d) 0.00036 1.93951 43 C 5 dyz Ryd( 3d) 0.00096 2.31598 44 C 5 dx2y2 Ryd( 3d) 0.00034 1.95549 45 C 5 dz2 Ryd( 3d) 0.00076 2.11375 46 C 6 S Cor( 1S) 1.99947 -10.29166 47 C 6 S Val( 2S) 1.11521 -0.47639 48 C 6 S Ryd( 3S) 0.00132 1.10853 49 C 6 S Ryd( 4S) 0.00001 4.13157 50 C 6 px Val( 2p) 1.28015 -0.30091 51 C 6 px Ryd( 3p) 0.00307 0.52288 52 C 6 py Val( 2p) 1.09429 -0.28652 53 C 6 py Ryd( 3p) 0.00314 0.47648 54 C 6 pz Val( 2p) 0.97973 -0.27763 55 C 6 pz Ryd( 3p) 0.00318 0.44793 56 C 6 dxy Ryd( 3d) 0.00092 2.31175 57 C 6 dxz Ryd( 3d) 0.00034 1.94434 58 C 6 dyz Ryd( 3d) 0.00136 2.18931 59 C 6 dx2y2 Ryd( 3d) 0.00042 1.95663 60 C 6 dz2 Ryd( 3d) 0.00073 2.10167 61 H 7 S Val( 1S) 0.72994 -0.09194 62 H 7 S Ryd( 2S) 0.00050 0.47460 63 H 7 px Ryd( 2p) 0.00005 2.16022 64 H 7 py Ryd( 2p) 0.00017 2.33415 65 H 7 pz Ryd( 2p) 0.00027 2.60809 66 H 8 S Val( 1S) 0.72992 -0.09193 67 H 8 S Ryd( 2S) 0.00050 0.47452 68 H 8 px Ryd( 2p) 0.00033 2.62583 69 H 8 py Ryd( 2p) 0.00010 2.29010 70 H 8 pz Ryd( 2p) 0.00007 2.18647 71 H 9 S Val( 1S) 0.72992 -0.09194 72 H 9 S Ryd( 2S) 0.00050 0.47455 73 H 9 px Ryd( 2p) 0.00007 2.14029 74 H 9 py Ryd( 2p) 0.00021 2.40075 75 H 9 pz Ryd( 2p) 0.00022 2.56147 76 H 10 S Val( 1S) 0.72996 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47460 78 H 10 px Ryd( 2p) 0.00027 2.64357 79 H 10 py Ryd( 2p) 0.00016 2.31441 80 H 10 pz Ryd( 2p) 0.00007 2.14453 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00008 2.20775 84 H 11 py Ryd( 2p) 0.00011 2.31652 85 H 11 pz Ryd( 2p) 0.00032 2.57826 86 H 12 S Val( 1S) 0.72996 -0.09193 87 H 12 S Ryd( 2S) 0.00050 0.47459 88 H 12 px Ryd( 2p) 0.00023 2.52746 89 H 12 py Ryd( 2p) 0.00022 2.43103 90 H 12 pz Ryd( 2p) 0.00005 2.14405 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11514 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10833 94 C 13 S Ryd( 4S) 0.00001 4.13166 95 C 13 px Val( 2p) 0.91919 -0.27292 96 C 13 px Ryd( 3p) 0.00321 0.43270 97 C 13 py Val( 2p) 1.16171 -0.29173 98 C 13 py Ryd( 3p) 0.00312 0.49325 99 C 13 pz Val( 2p) 1.27348 -0.30042 100 C 13 pz Ryd( 3p) 0.00308 0.52125 101 C 13 dxy Ryd( 3d) 0.00124 2.20330 102 C 13 dxz Ryd( 3d) 0.00036 1.93506 103 C 13 dyz Ryd( 3d) 0.00095 2.32706 104 C 13 dx2y2 Ryd( 3d) 0.00045 1.92709 105 C 13 dz2 Ryd( 3d) 0.00078 2.11114 106 H 14 S Val( 1S) 0.72990 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47451 108 H 14 px Ryd( 2p) 0.00009 2.15748 109 H 14 py Ryd( 2p) 0.00017 2.34605 110 H 14 pz Ryd( 2p) 0.00024 2.59896 111 H 15 S Val( 1S) 0.72992 -0.09190 112 H 15 S Ryd( 2S) 0.00050 0.47452 113 H 15 px Ryd( 2p) 0.00005 2.11928 114 H 15 py Ryd( 2p) 0.00020 2.41101 115 H 15 pz Ryd( 2p) 0.00025 2.57225 116 H 16 S Val( 1S) 0.72995 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47464 118 H 16 px Ryd( 2p) 0.00028 2.48702 119 H 16 py Ryd( 2p) 0.00015 2.41970 120 H 16 pz Ryd( 2p) 0.00007 2.19586 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25381 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57278 124 N 17 S Ryd( 4S) 0.00000 3.84417 125 N 17 px Val( 2p) 1.34527 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77527 127 N 17 py Val( 2p) 1.34529 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77524 129 N 17 pz Val( 2p) 1.34530 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77518 131 N 17 dxy Ryd( 3d) 0.00105 2.12585 132 N 17 dxz Ryd( 3d) 0.00077 1.79885 133 N 17 dyz Ryd( 3d) 0.00105 2.13751 134 N 17 dx2y2 Ryd( 3d) 0.00078 1.81494 135 N 17 dz2 Ryd( 3d) 0.00092 1.97234 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48336 1.99947 4.46939 0.01450 6.48336 H 2 0.26905 0.00000 0.72994 0.00100 0.73095 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26902 0.00000 0.72998 0.00100 0.73098 C 5 -0.48345 1.99947 4.46949 0.01450 6.48345 C 6 -0.48334 1.99947 4.46938 0.01449 6.48334 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 H 9 0.26908 0.00000 0.72992 0.00100 0.73092 H 10 0.26904 0.00000 0.72996 0.00100 0.73096 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26903 0.00000 0.72996 0.00100 0.73097 C 13 -0.48348 1.99947 4.46952 0.01450 6.48348 H 14 0.26910 0.00000 0.72990 0.00100 0.73090 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26904 0.00000 0.72995 0.00100 0.73096 N 17 -0.29508 1.99950 5.28967 0.00591 7.29508 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83228 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12715 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6410 -0.0178 -0.5479 -0.0045 0.1535 0.0190 -0.0188 0.0034 -0.0020 0.0052 -0.0112 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0148 0.0160 -0.0075 2. (1.99119) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1005 -0.0046 0.5476 -0.0239 0.6516 0.0102 -0.0028 -0.0025 0.0198 -0.0095 0.0051 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0036 -0.0112 -0.0198 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.7295 -0.0065 0.4176 0.0068 0.1674 -0.0247 -0.0148 -0.0095 -0.0053 -0.0103 0.0089 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0192 -0.0128 -0.0005 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.2138 0.0091 0.4726 0.0201 -0.7212 -0.0306 0.0090 -0.0137 -0.0304 -0.0079 0.0198 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2082 0.0000 -0.4605 0.0001 0.7031 -0.0001 0.0039 -0.0060 -0.0133 -0.0035 0.0087 5. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2275 -0.0236 0.4426 0.0096 -0.6978 0.0070 0.0068 -0.0111 -0.0148 -0.0020 0.0115 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0023 -0.0139 0.0182 6. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.7171 -0.0069 -0.4484 0.0253 -0.1392 -0.0029 0.0190 0.0044 0.0036 0.0050 -0.0103 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0211 0.0082 0.0044 7. (1.99119) BD ( 1) C 5 - H 9 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0858 -0.0181 0.5165 0.0082 0.6786 -0.0174 -0.0002 -0.0012 0.0182 -0.0061 0.0124 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0055 -0.0158 -0.0159 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6508 -0.0276 0.5776 0.0245 -0.1791 -0.0076 0.0335 -0.0104 0.0092 -0.0040 0.0178 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6343 -0.0001 -0.5629 0.0001 0.1745 0.0000 0.0147 -0.0046 0.0040 -0.0018 0.0078 9. (1.99119) BD ( 1) C 6 - H 10 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.7394 0.0163 -0.4155 -0.0091 -0.1233 -0.0186 0.0154 0.0026 0.0008 0.0122 -0.0114 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0178 0.0131 0.0066 10. (1.99119) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2035 0.0003 -0.4768 0.0249 0.6825 0.0087 -0.0058 0.0066 0.0188 0.0066 -0.0071 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0056 0.0090 -0.0205 11. (1.99118) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6318 -0.0079 -0.5455 -0.0068 0.1948 -0.0243 -0.0172 0.0091 -0.0077 0.0041 -0.0083 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0162 0.0163 -0.0013 12. (1.98451) BD ( 1) C 6 - N 17 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1084 0.0046 -0.5477 -0.0233 -0.6910 -0.0293 0.0053 0.0067 -0.0337 0.0128 -0.0166 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1057 0.0000 0.5337 -0.0001 0.6736 -0.0001 0.0023 0.0029 -0.0148 0.0056 -0.0073 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1854 0.0195 0.4473 0.0054 -0.7072 0.0170 0.0022 -0.0048 -0.0165 -0.0045 0.0142 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0085 -0.0133 0.0168 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1282 0.0250 0.5200 0.0041 0.6692 -0.0074 -0.0057 -0.0074 0.0176 -0.0056 0.0098 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0007 -0.0152 -0.0173 15. (1.99117) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.6114 0.0119 -0.5763 0.0235 0.1697 0.0015 -0.0192 0.0046 -0.0055 -0.0027 -0.0099 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0190 0.0120 -0.0050 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7559 -0.0321 -0.4422 -0.0188 -0.1489 -0.0063 0.0298 0.0100 0.0059 0.0167 -0.0186 ( 66.35%) 0.8145* N 17 s( 25.01%)p 3.00( 74.96%)d 0.00( 0.03%) 0.0000 0.5001 -0.0007 0.0000 0.7367 -0.0001 0.4311 -0.0001 0.1450 0.0000 0.0131 0.0044 0.0026 0.0073 -0.0082 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0212 0.9209 -0.0025 -0.1088 0.0046 0.2019 0.2196 -0.1780 0.0756 0.0900 -0.0711 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0002 0.0000 0.0005 0.0190 -0.0183 -0.7963 -0.0119 -0.5160 -0.0550 -0.0670 0.1596 0.0641 0.2485 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0105 -0.1465 0.0233 -0.3229 -0.0355 0.4931 0.0292 -0.0445 -0.0985 -0.0256 0.0641 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 -0.0081 0.1869 -0.0180 0.4133 0.0274 -0.6308 0.0362 -0.0552 -0.1218 -0.0316 0.0795 26. (0.00001) RY*( 5) C 1 s( 0.26%)p21.03( 5.43%)d99.99( 94.31%) 27. (0.00001) RY*( 6) C 1 s( 0.57%)p 6.14( 3.53%)d99.99( 95.90%) 28. (0.00001) RY*( 7) C 1 s( 3.11%)p 1.12( 3.49%)d29.99( 93.40%) 29. (0.00001) RY*( 8) C 1 s( 0.19%)p 5.98( 1.16%)d99.99( 98.65%) 30. (0.00001) RY*( 9) C 1 s( 1.50%)p 4.40( 6.59%)d61.39( 91.91%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0298 -0.0319 0.0152 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0072 0.0224 0.0398 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0385 -0.0254 -0.0011 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0145 0.6291 0.0164 0.7106 0.0001 0.0054 0.0779 0.0719 0.0537 0.2827 -0.0687 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0007 0.0000 0.0034 0.1465 -0.0029 -0.1226 -0.0214 -0.9296 -0.0753 -0.1570 0.2491 -0.0062 -0.0803 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0321 -0.4452 -0.0284 0.3949 0.0088 -0.1217 -0.1085 0.0338 -0.0302 0.0128 -0.0576 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0248 0.5690 0.0220 -0.5051 -0.0068 0.1567 -0.1343 0.0416 -0.0371 0.0160 -0.0715 48. (0.00002) RY*( 5) C 5 s( 3.82%)p 0.39( 1.48%)d24.78( 94.70%) 49. (0.00001) RY*( 6) C 5 s( 0.39%)p 8.27( 3.21%)d99.99( 96.41%) 50. (0.00001) RY*( 7) C 5 s( 0.27%)p23.48( 6.43%)d99.99( 93.29%) 51. (0.00001) RY*( 8) C 5 s( 0.07%)p99.99( 7.96%)d99.99( 91.97%) 52. (0.00001) RY*( 9) C 5 s( 1.09%)p 1.02( 1.11%)d89.94( 97.80%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0217 0.9418 0.0014 0.0613 0.0023 0.0993 0.2415 0.1902 0.0621 -0.0116 0.0184 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0003 0.0000 0.0003 0.0135 0.0172 0.7446 -0.0135 -0.5882 -0.0611 0.0649 0.1027 -0.0868 -0.2699 56. (0.00145) RY*( 3) C 6 s( 61.20%)p 0.61( 37.07%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0053 0.0742 0.0270 -0.3747 0.0340 -0.4722 -0.0170 -0.0216 0.1093 -0.0416 0.0538 57. (0.00027) RY*( 4) C 6 s( 36.86%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1909 0.0041 -0.0949 -0.0208 0.4790 -0.0263 0.6044 -0.0212 -0.0267 0.1353 -0.0515 0.0664 58. (0.00001) RY*( 5) C 6 s( 0.09%)p72.13( 6.52%)d99.99( 93.39%) 59. (0.00001) RY*( 6) C 6 s( 0.13%)p30.21( 3.92%)d99.99( 95.95%) 60. (0.00002) RY*( 7) C 6 s( 3.86%)p 0.46( 1.77%)d24.47( 94.37%) 61. (0.00001) RY*( 8) C 6 s( 0.51%)p 1.70( 0.86%)d99.99( 98.63%) 62. (0.00001) RY*( 9) C 6 s( 1.06%)p 6.73( 7.13%)d86.71( 91.81%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0048 0.0280 -0.0364 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0425 -0.0161 -0.0085 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0111 0.0317 0.0318 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0356 -0.0263 -0.0131 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0113 0.0181 -0.0410 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0326 -0.0326 0.0026 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.4811 0.0188 0.8180 0.0003 0.0137 -0.1766 0.0534 -0.0743 0.2341 -0.0666 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.1304 -0.0021 -0.0924 0.0216 0.9355 0.0704 -0.2134 -0.2128 0.0197 -0.0517 90. (0.00145) RY*( 3) C 13 s( 61.17%)p 0.61( 37.10%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0373 0.5170 -0.0218 0.3023 -0.0073 0.1019 0.0964 0.0325 0.0190 0.0544 -0.0603 91. (0.00027) RY*( 4) C 13 s( 36.89%)p 1.64( 60.45%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1912 0.0288 -0.6610 0.0168 -0.3866 0.0057 -0.1302 0.1195 0.0404 0.0236 0.0673 -0.0746 92. (0.00001) RY*( 5) C 13 s( 2.97%)p 1.33( 3.94%)d31.34( 93.09%) 93. (0.00001) RY*( 6) C 13 s( 0.35%)p14.54( 5.07%)d99.99( 94.59%) 94. (0.00001) RY*( 7) C 13 s( 0.09%)p55.07( 4.99%)d99.99( 94.92%) 95. (0.00001) RY*( 8) C 13 s( 1.05%)p 5.22( 5.47%)d89.30( 93.48%) 96. (0.00001) RY*( 9) C 13 s( 1.19%)p 0.62( 0.73%)d82.56( 98.08%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0174 0.0268 -0.0335 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0014 0.0305 0.0347 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00006) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0382 -0.0240 0.0098 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0002 0.0000 -0.0006 0.0000 0.0009 -0.0985 0.5485 -0.0079 0.5430 0.6281 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0003 -0.1646 -0.7054 0.0945 0.6830 0.0009 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0001 0.0005 0.0000 -0.0004 0.0000 -0.0008 -0.0004 -0.0023 -0.0025 -0.0021 0.0002 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0027 -0.0001 -0.0086 -0.1024 0.0027 0.0322 0.0179 0.2140 0.0122 0.0722 0.9663 -0.0561 -0.0007 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.70%)d16.54( 94.30%) 0.0000 0.0000 0.0008 0.0001 -0.0179 -0.2136 0.0011 0.0116 -0.0088 -0.1040 0.9480 -0.0184 0.0016 0.2091 -0.0158 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0019 0.0001 -0.0022 -0.0246 -0.0198 -0.2365 0.0020 0.0236 -0.0973 0.4294 -0.0069 0.4219 -0.7554 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0006 0.0000 0.0034 -0.0048 0.9710 0.1012 -0.0287 -0.2127 0.0246 0.0156 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.33%)d 0.06( 5.67%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9712 0.0000 -0.0053 0.0000 -0.0003 0.2074 0.0137 0.1023 0.0507 -0.0216 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0008 0.0000 -0.0001 0.0052 -0.0048 0.9710 0.0000 -0.0035 -0.0348 0.1029 -0.0324 0.1027 -0.1836 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6410 0.0178 0.5479 0.0045 -0.1535 -0.0190 0.0188 -0.0034 0.0020 -0.0052 0.0112 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0148 -0.0160 0.0075 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1005 0.0046 -0.5476 0.0239 -0.6516 -0.0102 0.0028 0.0025 -0.0198 0.0095 -0.0051 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0036 0.0112 0.0198 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.7295 0.0065 -0.4176 -0.0068 -0.1674 0.0247 0.0148 0.0095 0.0053 0.0103 -0.0089 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0192 0.0128 0.0005 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.2138 0.0091 0.4726 0.0201 -0.7212 -0.0306 0.0090 -0.0137 -0.0304 -0.0079 0.0198 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2082 0.0000 -0.4605 0.0001 0.7031 -0.0001 0.0039 -0.0060 -0.0133 -0.0035 0.0087 124. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2275 0.0236 -0.4426 -0.0096 0.6978 -0.0070 -0.0068 0.0111 0.0148 0.0020 -0.0115 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0023 0.0139 -0.0182 125. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.7171 0.0069 0.4484 -0.0253 0.1392 0.0029 -0.0190 -0.0044 -0.0036 -0.0050 0.0103 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0211 -0.0082 -0.0044 126. (0.00459) BD*( 1) C 5 - H 9 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0858 0.0181 -0.5165 -0.0082 -0.6786 0.0174 0.0002 0.0012 -0.0182 0.0061 -0.0124 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0055 0.0158 0.0159 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6508 -0.0276 0.5776 0.0245 -0.1791 -0.0076 0.0335 -0.0104 0.0092 -0.0040 0.0178 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6343 -0.0001 -0.5629 0.0001 0.1745 0.0000 0.0147 -0.0046 0.0040 -0.0018 0.0078 128. (0.00458) BD*( 1) C 6 - H 10 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.7394 -0.0163 0.4155 0.0091 0.1233 0.0186 -0.0154 -0.0026 -0.0008 -0.0122 0.0114 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0178 -0.0131 -0.0066 129. (0.00459) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2035 -0.0003 0.4768 -0.0249 -0.6825 -0.0087 0.0058 -0.0066 -0.0188 -0.0066 0.0071 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0056 -0.0090 0.0205 130. (0.00459) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6318 0.0079 0.5455 0.0068 -0.1948 0.0243 0.0172 -0.0091 0.0077 -0.0041 0.0083 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0162 -0.0163 0.0013 131. (0.01803) BD*( 1) C 6 - N 17 ( 66.35%) 0.8146* C 6 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1084 0.0046 -0.5477 -0.0233 -0.6910 -0.0293 0.0053 0.0067 -0.0337 0.0128 -0.0166 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1057 0.0000 0.5337 -0.0001 0.6736 -0.0001 0.0023 0.0029 -0.0148 0.0056 -0.0073 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1854 -0.0195 -0.4473 -0.0054 0.7072 -0.0170 -0.0022 0.0048 0.0165 0.0045 -0.0142 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0085 0.0133 -0.0168 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1282 -0.0250 -0.5200 -0.0041 -0.6692 0.0074 0.0057 0.0074 -0.0176 0.0056 -0.0098 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0007 0.0152 0.0173 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.6114 -0.0119 0.5763 -0.0235 -0.1697 -0.0015 0.0192 -0.0046 0.0055 0.0027 0.0099 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0190 -0.0120 0.0050 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7559 -0.0321 -0.4422 -0.0188 -0.1489 -0.0063 0.0298 0.0100 0.0059 0.0167 -0.0186 ( 33.65%) -0.5801* N 17 s( 25.01%)p 3.00( 74.96%)d 0.00( 0.03%) 0.0000 0.5001 -0.0007 0.0000 0.7367 -0.0001 0.4311 -0.0001 0.1450 0.0000 0.0131 0.0044 0.0026 0.0073 -0.0082 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 6 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.84 1.60 0.033 4. BD ( 1) C 1 - N 17 / 55. RY*( 2) C 6 1.23 1.60 0.040 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.13 1.60 0.038 4. BD ( 1) C 1 - N 17 /124. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 6 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 9 /131. BD*( 1) C 6 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 0.99 1.60 0.036 8. BD ( 1) C 5 - N 17 / 54. RY*( 1) C 6 0.72 1.60 0.030 8. BD ( 1) C 5 - N 17 / 55. RY*( 2) C 6 0.56 1.60 0.027 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.24 1.60 0.040 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /130. BD*( 1) C 6 - H 12 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 6 - H 10 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 10. BD ( 1) C 6 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 6 - H 12 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 12. BD ( 1) C 6 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 12. BD ( 1) C 6 - N 17 / 45. RY*( 2) C 5 1.07 1.60 0.037 12. BD ( 1) C 6 - N 17 / 88. RY*( 1) C 13 0.53 1.60 0.026 12. BD ( 1) C 6 - N 17 / 89. RY*( 2) C 13 0.75 1.60 0.031 12. BD ( 1) C 6 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 6 - N 17 /126. BD*( 1) C 5 - H 9 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 6 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 6 - N 17 2.63 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.93 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 1.27 1.60 0.040 16. BD ( 1) C 13 - N 17 / 54. RY*( 1) C 6 1.15 1.60 0.038 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /125. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /128. BD*( 1) C 6 - H 10 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /116. RY*( 7) N 17 0.58 11.08 0.072 18. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 68. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 / 72. RY*( 1) H 9 0.53 10.76 0.067 19. CR ( 1) C 6 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 6 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 6 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 6 /116. RY*( 7) N 17 0.54 11.08 0.069 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /117. RY*( 8) N 17 0.64 11.08 0.075 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 56. RY*( 3) C 6 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71142 127(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71142 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71143 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90683 55(v),89(v),132(v),129(v) 124(v),45(v),135(g),131(g) 127(g) 5. BD ( 1) C 5 - H 7 1.99118 -0.71139 123(v) 6. BD ( 1) C 5 - H 8 1.99118 -0.71142 135(v) 7. BD ( 1) C 5 - H 9 1.99119 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90684 88(v),120(v),134(v),130(v) 22(v),54(v),123(g),131(g) 135(g),55(v) 9. BD ( 1) C 6 - H 10 1.99119 -0.71144 135(v) 10. BD ( 1) C 6 - H 11 1.99119 -0.71142 123(v) 11. BD ( 1) C 6 - H 12 1.99118 -0.71142 127(v) 12. BD ( 1) C 6 - N 17 1.98451 -0.90680 23(v),121(v),133(v),126(v) 45(v),89(v),135(g),123(g) 127(g),88(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71138 123(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 13 - H 16 1.99117 -0.71139 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90697 44(v),54(v),125(v),128(v) 122(v),22(v),127(g),131(g) 123(g) 17. CR ( 1) C 1 1.99946 -10.29151 116(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 64(v),68(v),72(v) 19. CR ( 1) C 6 1.99946 -10.29152 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29150 117(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 90(v),46(v),24(v),56(v) 22. RY*( 1) C 1 0.00304 0.69090 23. RY*( 2) C 1 0.00304 0.69114 24. RY*( 3) C 1 0.00145 0.91473 25. RY*( 4) C 1 0.00027 0.83203 26. RY*( 5) C 1 0.00001 2.18131 27. RY*( 6) C 1 0.00001 1.88748 28. RY*( 7) C 1 0.00001 2.13236 29. RY*( 8) C 1 0.00001 1.96203 30. RY*( 9) C 1 0.00001 1.98230 31. RY*( 10) C 1 0.00000 3.88485 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00005 2.16616 34. RY*( 3) H 2 0.00005 2.16393 35. RY*( 4) H 2 0.00000 2.77203 36. RY*( 1) H 3 0.00050 0.46980 37. RY*( 2) H 3 0.00006 2.17032 38. RY*( 3) H 3 0.00005 2.15980 39. RY*( 4) H 3 0.00000 2.77209 40. RY*( 1) H 4 0.00050 0.46995 41. RY*( 2) H 4 0.00006 2.16897 42. RY*( 3) H 4 0.00005 2.16118 43. RY*( 4) H 4 0.00000 2.77204 44. RY*( 1) C 5 0.00304 0.69100 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91439 47. RY*( 4) C 5 0.00027 0.83233 48. RY*( 5) C 5 0.00002 2.13665 49. RY*( 6) C 5 0.00001 1.90590 50. RY*( 7) C 5 0.00001 2.17287 51. RY*( 8) C 5 0.00001 1.84661 52. RY*( 9) C 5 0.00001 2.08316 53. RY*( 10) C 5 0.00000 3.88478 54. RY*( 1) C 6 0.00304 0.69104 55. RY*( 2) C 6 0.00304 0.69114 56. RY*( 3) C 6 0.00145 0.91475 57. RY*( 4) C 6 0.00027 0.83192 58. RY*( 5) C 6 0.00001 2.16465 59. RY*( 6) C 6 0.00001 1.90352 60. RY*( 7) C 6 0.00002 2.13951 61. RY*( 8) C 6 0.00001 1.95451 62. RY*( 9) C 6 0.00001 1.98316 63. RY*( 10) C 6 0.00000 3.88495 64. RY*( 1) H 7 0.00050 0.46988 65. RY*( 2) H 7 0.00005 2.16194 66. RY*( 3) H 7 0.00005 2.16816 67. RY*( 4) H 7 0.00000 2.77205 68. RY*( 1) H 8 0.00050 0.46981 69. RY*( 2) H 8 0.00006 2.17024 70. RY*( 3) H 8 0.00005 2.15975 71. RY*( 4) H 8 0.00000 2.77209 72. RY*( 1) H 9 0.00050 0.46984 73. RY*( 2) H 9 0.00005 2.16811 74. RY*( 3) H 9 0.00005 2.16201 75. RY*( 4) H 9 0.00000 2.77207 76. RY*( 1) H 10 0.00050 0.46988 77. RY*( 2) H 10 0.00005 2.16578 78. RY*( 3) H 10 0.00005 2.16436 79. RY*( 4) H 10 0.00000 2.77206 80. RY*( 1) H 11 0.00050 0.46983 81. RY*( 2) H 11 0.00006 2.17031 82. RY*( 3) H 11 0.00005 2.15985 83. RY*( 4) H 11 0.00000 2.77206 84. RY*( 1) H 12 0.00050 0.46987 85. RY*( 2) H 12 0.00006 2.16862 86. RY*( 3) H 12 0.00005 2.16151 87. RY*( 4) H 12 0.00000 2.77210 88. RY*( 1) C 13 0.00304 0.69091 89. RY*( 2) C 13 0.00304 0.69114 90. RY*( 3) C 13 0.00145 0.91419 91. RY*( 4) C 13 0.00027 0.83262 92. RY*( 5) C 13 0.00001 2.11762 93. RY*( 6) C 13 0.00001 1.87236 94. RY*( 7) C 13 0.00001 2.20181 95. RY*( 8) C 13 0.00001 1.86574 96. RY*( 9) C 13 0.00001 2.08790 97. RY*( 10) C 13 0.00000 3.88460 98. RY*( 1) H 14 0.00050 0.46980 99. RY*( 2) H 14 0.00006 2.16846 100. RY*( 3) H 14 0.00005 2.16163 101. RY*( 4) H 14 0.00000 2.77208 102. RY*( 1) H 15 0.00050 0.46980 103. RY*( 2) H 15 0.00005 2.16077 104. RY*( 3) H 15 0.00006 2.16932 105. RY*( 4) H 15 0.00000 2.77214 106. RY*( 1) H 16 0.00050 0.46992 107. RY*( 2) H 16 0.00006 2.17030 108. RY*( 3) H 16 0.00005 2.15987 109. RY*( 4) H 16 0.00000 2.77210 110. RY*( 1) N 17 0.00070 1.71276 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57249 113. RY*( 4) N 17 0.00058 2.12414 114. RY*( 5) N 17 0.00058 2.12479 115. RY*( 6) N 17 0.00058 2.12432 116. RY*( 7) N 17 0.00022 0.78997 117. RY*( 8) N 17 0.00022 0.78965 118. RY*( 9) N 17 0.00022 0.78995 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00459 0.27780 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00458 0.27781 123. BD*( 1) C 1 - N 17 0.01803 0.06152 124. BD*( 1) C 5 - H 7 0.00458 0.27779 125. BD*( 1) C 5 - H 8 0.00458 0.27779 126. BD*( 1) C 5 - H 9 0.00459 0.27777 127. BD*( 1) C 5 - N 17 0.01804 0.06149 128. BD*( 1) C 6 - H 10 0.00458 0.27784 129. BD*( 1) C 6 - H 11 0.00459 0.27783 130. BD*( 1) C 6 - H 12 0.00459 0.27783 131. BD*( 1) C 6 - N 17 0.01803 0.06149 132. BD*( 1) C 13 - H 14 0.00459 0.27777 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27780 135. BD*( 1) C 13 - N 17 0.01803 0.06164 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12715 ( 0.3027%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\20-N ov-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\(NMe4 )+ MO ecm10\\1,1\C,0,-0.36302931,-0.80275407,1.22560428\H,0,0.44191006 ,-1.5068269,1.43736622\H,0,-0.49539775,-0.12226998,2.06697025\H,0,-1.2 9029309,-1.34218586,1.03163457\C,0,-1.10579258,0.98146414,-0.30428231\ C,0,0.18426389,-0.93034648,-1.17423274\H,0,-0.8342746,1.55518476,-1.19 064023\H,0,-2.02828081,0.42916202,-0.48452516\H,0,-1.23046631,1.648630 36,0.5488749\H,0,-0.7475817,-1.46907633,-1.34704092\H,0,0.44425025,-0. 34121058,-2.05388572\H,0,0.9854542,-1.63317482,-0.9449747\C,0,1.284453 06,0.75151873,0.25290019\H,0,1.53774278,1.32780992,-0.63721068\H,0,1.1 4118583,1.41965034,1.10233357\H,0,2.07584212,0.03415124,0.47097196\N,0 ,0.00007696,0.00012313,0.00002706\\Version=EM64L-G09RevC.01\State=1-A\ HF=-214.1812738\RMSD=4.501e-09\Dipole=-0.0000424,0.0001232,0.0000332\Q uadrupole=0.0017745,-0.0003767,-0.0013979,0.0000719,-0.0004538,0.00029 72\PG=C01 [X(C4H12N1)]\\@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 29.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 19:57:40 2012.